01106nas a2200229   4500008004100000022001400041245014400055210006900199260010600268300001400374490000700388520017800395653001900573653001300592653002700605653002400632100002600656700001900682700002500701700002500726856012500751       2005                        eng d  a0040-403900a[6+3] cycloaddition of fulvenes with 3-oxidopyrylium betaine: a novel methodology for the synthesis of fused cyclooctanoid natural products0 a63 cycloaddition of fulvenes with 3oxidopyrylium betaine a novel  aTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLANDbPERGAMON-ELSEVIER SCIENCE LTDcJUL  a4785-47880 v463 a<p>Fulvenes undergo an easy [6+3] cycloaddition with 3-oxidopyrylium betaines leading to 5-8 fused oxabridged cyclooetanoids. (c) 2005 Elsevier Ltd. All rights reserved.</p>10acyclooctanoids10afulvenes10aoxidopyrylium betaines10a[6+3] cycloaddition1 aRadhakrishnan, K., V.1 aKrishnan, Syam1 aBhadbhade, Mohan, M.1 aBhosekar, Gaurav, V.  uhttps://library.ncl.res.in/content/63-cycloaddition-fulvenes-3-oxidopyrylium-betaine-novel-methodology-synthesis-fused-102591nas a2200241   4500008004100000022001400041245020000055210006900255260007700324300001400401490000700415520160100422653001902023653001302042653002602055653002602081653002402107100001902131700002402150700002302174700002502197856012702222       2005                        eng d  a0947-653900aBenzoyl transfer reactivities of racemic 2,4-Di-O-acyl-myo-inosityl 1,3,5-orthoesters in the solid state: molecular packing and intermolecular interactions correlate with the ease of the reaction0 aBenzoyl transfer reactivities of racemic 24DiOacylmyoinosityl 13  aPO BOX 10 11 61, D-69451 WEINHEIM, GERMANYbWILEY-V C H VERLAG GMBHcMAR  a2103-21100 v113 a<p>Racemic 2,4-di-O-acyl-myoinosityl 1,3,5-orthoesters undergo transesterification catalyzed by sodium carbonate with varying ease of reaction in the solid state; reactions in solution and melt do not show such varied differences. An interesting crystal of a 1:1 molecular complex of highly reactive racemic 2,4-di-O-benzoyl-myo-inosityl 1,3,5-orthoformate and its orthoacetate analogue exhibited better reactivity than the latter component alone. Single-crystal X-ray structures of the reactants have been correlated with the observed differences in the acyl-transfer efficiencies in the solid state. Although each of the derivatives helically self-assembles around the crystallographic 2(1) axis linked through O-(HO)-O-... hydrogen bonding, the pre-organization of the reactive groups (C=O [El] and OH [Nu]), C-(HO)-O-... and the C=H(...)pi interactions are significantly more favourable for the reactive derivatives than the less reactive ones. Bond-length distributions also showed differences; the O-C bond of the axial benzoyl group, which gets cleaved during the reaction, is longer (1.345-1.361 angstrom) relative to the chemically equivalent O-C bond of the equatorial benzoyl group (1.316-1.344 angstrom) in the reactive derivatives. These bond-length differences are not significant in the less reactive derivatives. The overall molecular organization is different too; the strikingly discrete helices, which may be viewed as ``reaction tunnels'' and are held by interhelical interactions, are clearly evident in the reactive derivatives in comparison with the less reactive ones.</p>10ahydrogen bonds10aInositol10asolid-state reactions10astructure elucidation10atransesterification1 aSarmah, M., P.1 aGonnade, Rajesh, G.1 aShashidhar, M., S.1 aBhadbhade, Mohan, M.  uhttps://library.ncl.res.in/content/benzoyl-transfer-reactivities-racemic-24-di-o-acyl-myo-inosityl-135-orthoesters-solid-101273nas a2200169   4500008004100000022001400041245022200055210006900277260011000346300001400456520041200470100002400882700002500906700002300931700001800954856013100972       2005                        eng d  a1359-734500aConcomitant dimorphs of tri-O-[p-halobenzoyl]-myo-inositol 1,3,5-orthoformates with different halogen bonding contacts: first order crystal-to-crystal thermal phase transition of kinetic form to the thermodynamic form0 aConcomitant dimorphs of triOphalobenzoylmyoinositol 135orthoform  aTHOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLANDbROYAL SOC CHEMISTRYcOCT  a5870-58723 a<p>Crystallization of tri-O-[p-halobenzoyl]-myo-inositol 1,3,5-orthoformates from ethyl acetate-petroleum ether solution produced concomitant dimorphs that have different halogen bonding contacts; the kinetic form with C-(BrO)-O-...-C contacts upon heating to 185 degrees C, converts completely to the thermodynamic form with C-(BrOLC)-O-... contacts via crystal-to-crystal first order phase transition.</p>1 aGonnade, Rajesh, G.1 aBhadbhade, Mohan, M.1 aShashidhar, M., S.1 aSanki, A., K.  uhttps://library.ncl.res.in/content/concomitant-dimorphs-tri-o-p-halobenzoyl-myo-inositol-135-orthoformates-different-halogen-101412nas a2200253   4500008004100000022001400041245011900055210006900174260010600243300001400349490000700363520042600370653002000796653002000816653003300836653003000869653002300899100002000922700002100942700002400963700002500987700001701012856012901029       2005                        eng d  a0040-402000aEfficient method for the synthesis of methyl 11 alpha-amino-3 alpha,7 alpha-diacetoxy-12-oxo-5 beta-cholan-24-oate0 aEfficient method for the synthesis of methyl 11 alphaamino3 alph  aTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLANDbPERGAMON-ELSEVIER SCIENCE LTDcAPR  a3605-36120 v613 a<p>The synthesis of methyl 11 alpha-azido-3 alpha,7 alpha-diacetoxy-12-oxo-5 beta-cholan-24-oate, methyl 11 beta-azido-3 alpha,7 alpha-diacetoxy-12-oxo-5 beta-cholan-24-oate and methyl 11 alpha-amino-3 alpha,7 alpha-diacetoxy-12-oxo-5 beta-cholan-24-oate have been achieved. Mechanistic aspects for the decomposition of steroidal azidoketones to its enamines are discussed. (c) 2005 Elsevier Ltd. All rights reserved.</p>10a11-aminosteroid10a11-azidosteroid10abase catalyzed epimerization10aHIV-1 protease inhibitors10asteroidal enamines1 aSalunke, D., B.1 aHazra, Braja, G.1 aGonnade, Rajesh, G.1 aBhadbhade, Mohan, M.1 aPore, V., S.  uhttps://library.ncl.res.in/content/efficient-method-synthesis-methyl-11-alpha-amino-3-alpha7-alpha-diacetoxy-12-oxo-5-beta-001061nas a2200241   4500008004100000022001400041245006000055210005500115260010600170300001400276490000700290520023800297653001600535653002400551653002000575100002400595700001600619700002500635700001900660700002500679700002500704856009000729       2005                        eng d  a0040-402000aFirst enantiospecific synthesis of (+)-beta-herbertenol0 aFirst enantiospecific synthesis of betaherbertenol  aTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLANDbPERGAMON-ELSEVIER SCIENCE LTDcAPR  a3873-38790 v613 a<p>The first enantiospecific synthesis of (+)-beta-herbertenol, from naturally occurring R-(+)-citronellal, employing Taber's diazo decomposition protocol as the key step, is described. (c) 2005 Elsevier Ltd. All rights reserved.</p>10acitronellal10adiazo decomposition10aenantiospecific1 aChavan, Subhash, P.1 aThakkar, M.1 aKharul, Rajendra, K.1 aPathak, A., B.1 aBhosekar, Gaurav, V.1 aBhadbhade, Mohan, M.  uhttps://library.ncl.res.in/content/first-enantiospecific-synthesis-beta-herbertenol-002050nas a2200193   4500008004100000022001400041245012900055210006900184260007100253300001400324490000600338520126600344100002501610700002101635700002401656700002301680700002501703856012801728       2005                        eng d  a1528-748300aIdentical molecular strings woven differently by intermolecular interactions in dimorphs of myo-inositol 1,3,5-orthobenzoate0 aIdentical molecular strings woven differently by intermolecular   a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcSEP  a1977-19820 v53 a<p>myo-Inositol 1,3,5-orthobenzoate exhibits polymorphic behavior depending upon the solvent and time allowed for crystallization. Long plates (form I, monoclinic P2(1)/n) are produced on crystallization from methanol, while crystallization from ethyl acetate mostly yielded squarish plates (form II, monoclinic P2(1)/c). The latter could also be obtained by achieving rapid nucleation from a supersaturated solution of methanol. Remarkably, the overall conformation of the individual molecules is very similar in both polymorphs, although free rotations were possible for the phenyl ring and for the three O-H groups. O-H center dot center dot center dot O linked one-dimensional isostructural molecular strings in the two forms weave differently by weak intermolecular interactions to produce the dimorphs. Striking difference is seen in the ``zipping'' of molecular layers via phenyl center dot center dot center dot phenyl contacts; thermodynamic crystals of form I utilize a well-recognized ``edge-to-face'' herringbone pattern, making C-H center dot center dot center dot pi interactions, whereas the kinetic crystals of form II show rather uncommon ``edge-to-edge'' organization, which makes short Ph-H center dot center dot center dot H-Ph contacts.</p>1 aBhosekar, Gaurav, V.1 aMurali, Chebrolu1 aGonnade, Rajesh, G.1 aShashidhar, M., S.1 aBhadbhade, Mohan, M.  uhttps://library.ncl.res.in/content/identical-molecular-strings-woven-differently-intermolecular-interactions-dimorphs-myo-101756nas a2200253   4500008004100000022001400041245011100055210006900166260006900235300001400304490000800318520082900326653002301155653002001178653002701198653002301225653002301248653000701271100001801278700002501296700002501321700002901346856012701375       2005                        eng d  a0022-328X00aIsolation and characterization of an iodide bridged dimeric palladium complex in carbonylation of methanol0 aIsolation and characterization of an iodide bridged dimeric pall  aPO BOX 564, 1001 LAUSANNE, SWITZERLANDbELSEVIER SCIENCE SAcMAR  a1677-16810 v6903 a<p>Palladium-catalyzed carbonylation of methanol in presence of iodide promoters was investigated. Iodide bridged palladium dimeric complex, [PPh3CH3](2)[Pd2I6] was isolated from the carbonylation reaction mixture and characterized using X-ray crystallography. Reaction mechanism was proposed based on IR and UV spectroscopic characterizations of catalytic species involved in the catalytic cycle. The isolated dimeric palladium species, [Pd2I6](2-) underwent carbonylation to give monomeric species [PdI3CO](-) at atmospheric pressure of carbon monoxide. It was also observed that PPh3 plays an important role to avoid catalyst deactivation at higher temperatures. Turnover frequency (TOF) of 1052 h(-1) was achieved using Pd(OAC)(2)-HI-PPh3 catalyst system at 175 degrees C. (c) 2005 Elsevier B.V. All rights reserved.</p>10adirneric palladium10aIR spectroscopy10amethanol carbonylation10apalladium catalyst10areaction mechanism10aUV1 aTonde, S., S.1 aKelkar, Ashutosh, A.1 aBhadbhade, Mohan, M.1 aChaudhari, Raghunath, V.  uhttps://library.ncl.res.in/content/isolation-and-characterization-iodide-bridged-dimeric-palladium-complex-carbonylation-101464nas a2200217   4500008004100000022001400041245021200055210006900267260007400336300001200410490000700422520055700429100001700986700002001003700001501023700002201038700001601060700002501076700002401101856012101125       2005                        eng d  a0340-428500aMetalloantitubercular compounds part 3: synthesis, crystal structure, spectroscopy, electrochemistry and antimycobacterial activity of the copper(II) ciproploxacin (cfH) complex and its phenanthroline adduct0 aMetalloantitubercular compounds part 3 synthesis crystal structu  aVAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDSbSPRINGERcAPR  a334-3400 v303 a<p>The X-ray crystal structures of two ciprofloxacin compounds, viz. [Cu(cfH)(2)(Cl)(2)] (.) 2MeOH (.) 6H2O (2) and [Cu(cfH)(phen)Cl]BF4 (.) 4H(2)O (3) are reported. Complex ( 2) has a distorted octahedral geometry, whereas for the nitrogen adduct (3) a distorted square-pyramidal geometry is seen. Significant enhancement in the antimycobacterial activity of the copper conjugates correlates with their copper redox couples (Cu2+/Cu+) probably due to its relevance to intracellular accumulations and subsequent role in generating oxidative stress.</p>1 aSaha, D., K.1 aPatitungkho, S.1 aPadhye, S.1 aDeobagkar, D., N.1 aOzarkar, A.1 aBhadbhade, Mohan, M.1 aGonnade, Rajesh, G.  uhttps://library.ncl.res.in/content/metalloantitubercular-compounds-part-3-synthesis-crystal-structure-spectroscopy-101526nas a2200313   4500008004100000022001400041245010200055210006900157260009200226300001200318490000700330520043900337653001600776653002800792653001300820653003000833653002300863100002100886700001800907700001800925700001900943700001700962700001600979700001600995700002401011700002501035700002101060856013101081       2005                        eng d  a1478-641900aNew bis-andrographolide ether from androgphis paniculata nees and evaluation of anti-HIV activity0 aNew bisandrographolide ether from androgphis paniculata nees and  a4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLANDbTAYLOR & FRANCIS LTDcAPR  a223-2300 v193 a<p>Novel bis-andrographolide ether (1) and six known compounds andrographolide, 14-deoxy-11,12-didehydroandrographolide, andrograpanin, 14-deoxyandrographolide, (+/-)-5- hydroxy-7,8-dimethoxyflavanone, and 5-hydroxy-7,8-dimethoxyflavone have been isolated from the aerial parts of Andrographis paniculota and their structures were established by spectral data. All the isolates were tested for the anti-HIV and cytotoxic activity.</p>10aAcanthaceae10aAndrographis paniculata10aanti-HIV10abis-andrographolide ether10aCytotoxic activity1 aReddy, V., L. N.1 aReddy, S., M.1 aRavikanth, V.1 aKrishnaiah, P.1 aGoud, T., V.1 aRao, T., P.1 aRam, T., S.1 aGonnade, Rajesh, G.1 aBhadbhade, Mohan, M.1 aVenkateswarlu, Y  uhttps://library.ncl.res.in/content/new-bis-andrographolide-ether-androgphis-paniculata-nees-and-evaluation-anti-hiv-activity-000873nas a2200181   4500008004100000022001400041245021600055210006900271260008100340300001400421490000700435100002400442700002500466700002400491700002500515700002300540856012800563       2005                        eng d  a0108-270100aO-H center dot center dot center dot O-bridged dimers linked via C-H center dot center dot center dot O and C-H center dot center dot center dot pi interactions in 4,6-di-O-benzyl-myo-inositol 1,3,5-orthoformate0 aOH center dot center dot center dot Obridged dimers linked via C  a9600 GARSINGTON RD, OXFORD OX4 2DQ, OXON, ENGLANDbBLACKWELL PUBLISHINGcNOV  aO628-O6300 v611 aManoj, Kochunnoonny1 aDevaraj, Subramanian1 aGonnade, Rajesh, G.1 aBhadbhade, Mohan, M.1 aShashidhar, M., S.  uhttps://library.ncl.res.in/content/o-h-center-dot-center-dot-center-dot-o-bridged-dimers-linked-c-h-center-dot-center-dot-001851nas a2200193   4500008004100000022001400041245020100055210006900256260007100325300001200396490000600408520099800414100002401412700002101436700002401457700002501481700002301506856012801529       2005                        eng d  a1528-748300aShort S=O center dot center dot center dot C=O contacts associate diastereomers of 2,4(6)-di-O-benzoyl-6(4)-O-[(1S)-10-camphorsulfonyl]-myo-inositol 1,3,5-orthoformate in their inclusion complexes0 aShort SO center dot center dot center dot CO contacts associate   a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcMAY  a833-8360 v53 a<p>Diastereomers of 2,4(6)-di-O-benzoyl-6(4)-O-[(1S)-10-camphorsulfonyl]-myo-inositol 1,3,5-orthoformate are linked via short S=O&amp;BULL;&amp;BULL;&amp;BULL; C=O contacts ranging from 2.890 to 3.140 &amp;ANGS; (sum of the van der Waals radii of O and C atoms 3.22 &amp;ANGS;) in all the inclusion complexes formed with organic guest solvents having a C2 symmetry. Although a search for S= O&amp;BULL;&amp;BULL;&amp;BULL; C=O interactions in the CSD showed a sizable number of structures, this communication recognizes its significance for the first time in the formation of molecular assemblies. In all the crystals in the present study except the solvent-free form, the S=O bond points almost perpendicularly to the Csp2 atom of the C=O group. This was also the most frequently observed geometrical approach in CSD analysis. The solvent-free form shows dimer formation via C-H&amp;BULL;&amp;BULL;&amp;BULL; O interaction, which has longer S=O&amp;BULL;&amp;BULL;&amp;BULL; C=O contacts.</p>1 aManoj, Kochunnoonny1 aSureshan, K., M.1 aGonnade, Rajesh, G.1 aBhadbhade, Mohan, M.1 aShashidhar, M., S.  uhttps://library.ncl.res.in/content/short-so-center-dot-center-dot-center-dot-co-contacts-associate-diastereomers-246-di-o-101636nas a2200253   4500008004100000022001400041245015900055210006900214260010600283300001400389490000700403520065300410653001301063653001301076653001501089653002101104653001401125100001901139700002301158700002101181700002401202700002501226856013101251       2005                        eng d  a0040-402000aSulfonate protecting groups. synthesis of O- and C-methylated inositols: D- and L-ononitol, D- and L-laminitol, mytilitol and scyllo-inositol methyl ether0 aSulfonate protecting groups synthesis of O and Cmethylated inosi  aTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLANDbPERGAMON-ELSEVIER SCIENCE LTDcMAY  a4437-44460 v613 a<p>Syntheses of D- and L-ononitol, D- and L-laminitol, mytilitol and scyllo-inositol methyl ether starting from myo-imositol are described. One or two of the inyo-inositol 1,3,5-orthoformate hydroxyl groups were protected as tosylates. These mono or ditosylates served as key intermediates for the preparation of O- and C-methyl inositols. Racemic 2,4-di-O-tosyl-myo-inositol 1,3,5-orthoformate was resolved as its diastereomeric camphanates. Use of sulfonate groups for the protection of inositol hydroxyl groups resulted in substantial improvement in the overall yield of O- and C-methyl inositols. (c) 2005 Elsevier Ltd. All rights reserved.</p>10aCyclitol10aInositol10aOrthoester10aProtecting group10asulfonate1 aSarmah, M., P.1 aShashidhar, M., S.1 aSureshan, K., M.1 aGonnade, Rajesh, G.1 aBhadbhade, Mohan, M.  uhttps://library.ncl.res.in/content/sulfonate-protecting-groups-synthesis-o-and-c-methylated-inositols-d-and-l-ononitol-d-and-001355nas a2200193   4500008004100000022001400041245015500055210006900210260007100279300001400350490000700364520056600371100001700937700002100954700002200975700002500997700002501022856011401047       2005                        eng d  a0022-326300aSynthesis and intramolecular nitrile oxide cycloaddition of 3,5 `-ether-linked pseudooligosaccharide derivatives: an approach to chiral macrooxacycles0 aSynthesis and intramolecular nitrile oxide cycloaddition of 35 e  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcOCT  a8579-85820 v703 a<p>[GRAPHIC] 3,5'-Ether-linked pseudooligopentose derivatives were synthesized for the first time from readily available carbohydrate precursors. The 1,2-isopropylidene-protected ether-linked oligopentoses are potentially important as precursors of novel RNA analogues. Intramolecular cycloaddition of the nitrile oxides prepared from these derivatives led to the diastereoselective formation of chiral isoxazolines fused to 10-16-membered oxacycles. The stereochemistry of some of these isoxazolines was established by X-ray diffraction and NOESY analysis.</p>1 aSengupta, J.1 aMukhopadhyay, R.1 aBhattacharjya, A.1 aBhadbhade, Mohan, M.1 aBhosekar, Gaurav, V.  uhttps://library.ncl.res.in/content/synthesis-and-intramolecular-nitrile-oxide-cycloaddition-35-ether-linked-102073nas a2200265   4500008004100000022001400041245015100055210006900206260010600275300001400381490000700395520103400402653001301436653003001449653002601479653002401505100001901529700002001548700001301568700001901581700002501600700002501625700002601650856013101676       2006                        eng d  a0040-402000a[6+3] cycloaddition of pentafulvenes with 3-oxidopyrylium betaine: a novel methodology toward the synthesis of 5-8 fused oxabridged cyclooctanoids0 a63 cycloaddition of pentafulvenes with 3oxidopyrylium betaine a   aTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLANDbPERGAMON-ELSEVIER SCIENCE LTDcJUN  a5952-59610 v623 a<p>Pentafulvenes undergo a facile [6+3] cycloaddition with 3-oxidopyrylium betaine, generated from the corresponding pyranulose acetate, leading to the formation of 5-8 fused oxabridged cyclooctanoids. The product is formed by a [6+3] cycloaddition, followed by a 1,5-hydrogen shift of the initially formed [6+3] adduct. The reaction was found to be general and a number of fulvenes with a wide range of substituents at the exocyclic double bond, that is, at the C6 position followed a similar reactivity pattern. The [6+3] adduct, a 5-8 fused oxabridged cyclooctanoid, is potentially amenable to a number of synthetic transformations due to the presence of an alpha, beta-unsaturated ketone and cyclopentadiene part. By selecting appropriately substituted fulvene and pyranulose acetates, it is possible to use this methodology for the synthesis of a wide range of 5-8 fused cyclooctanoids. The experimental results have been rationalized on the basis of theoretical calculations. (c) 2006 Elsevier Ltd. All rights reserved.</p>10afulvenes10aoxabridged cyclooctanoids10aoxidopyrylium betaine10a[6+3] cycloaddition1 aKrishnan, Syam1 aSajisha, V., S.1 aAnas, S.1 aSuresh, C., H.1 aBhadbhade, Mohan, M.1 aBhosekar, Gaurav, V.1 aRadhakrishnan, K., V.  uhttps://library.ncl.res.in/content/63-cycloaddition-pentafulvenes-3-oxidopyrylium-betaine-novel-methodology-toward-synthesis-101255nas a2200193   4500008004100000022001400041245014900055210006900204260010600273300001400379490000700393520043000400100001200830700002400842700002500866700002100891700002200912856012700934       2006                        eng d  a0040-403900aCu(I)-catalyzed cycloaddition of constrained azido-alkynes: access to 12- to 17-membered monomeric triazolophanes incorporating furanoside rings0 aCuIcatalyzed cycloaddition of constrained azidoalkynes access to  aTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLANDbPERGAMON-ELSEVIER SCIENCE LTDcAPR  a2775-27780 v473 a<p>A strained monomeric 12-membered triazolophane was formed by the Cu(I)-catalyzed intramolecular cycloaddition of an azide to an alkyne having a constrained tether incorporating ail aromatic ring and a furanoside ring. Similar cycloadditions of azido-alkynes having ester, furanoside and peptidic tethers led to the formation of monomeric triazolophanes of higher ring sizes. (c) 2006 Elsevier Ltd. All rights reserved.</p>1 aRay, A.1 aManoj, Kochunnoonny1 aBhadbhade, Mohan, M.1 aMukhopadhyay, R.1 aBhattacharjya, A.  uhttps://library.ncl.res.in/content/cui-catalyzed-cycloaddition-constrained-azido-alkynes-access-12-17-membered-monomeric-001433nas a2200265   4500008004100000022001400041245011900055210006900174260010600243300001400349490000700363520042300370653000600793653001500799653002400814653002500838653003000863653002900893100002600922700002100948700002200969700002400991700002501015856012701040       2006                        eng d  a0040-403900aStereoselective syntheses of unnatural steroidal C(20R) aldehydes by ionic hydrogenation of C-20 tertiary alcohols0 aStereoselective syntheses of unnatural steroidal C20R aldehydes   aTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLANDbPERGAMON-ELSEVIER SCIENCE LTDcDEC  a9343-93470 v473 a<p>Syntheses of three unnatural steroidal C(20R) aldehydes have been realised from 16-dehydropregnenol one acetate. The salient feature of the synthesis is the ionic hydrogenation of C-20 tertiary alcohols leading to the formation of the C(20R) unnatural isomer with complete stereoselectivity. Oxidative hydrolysis of the dithiane moiety furnished the C(20R) aldehydes. (c) 2006 Elsevier Ltd. All rights reserved.</p>10a110a3-dithiane10aionic hydrogenation10aoxidative hydrolysis10astereoselective synthesis10aunnatural C-20 aldehydes1 aShingate, Bapurao, B.1 aHazra, Braja, G.1 aPore, Vandana, S.1 aGonnade, Rajesh, G.1 aBhadbhade, Mohan, M.  uhttps://library.ncl.res.in/content/stereoselective-syntheses-unnatural-steroidal-c20r-aldehydes-ionic-hydrogenation-c-20-002442nas a2200181   4500008004100000022001400041245026000055210006900315260007100384300001400455490000600469520155600475100002402031700002402055700002502079700002702104856012902131       2006                        eng d  a1528-748300aSubtle crossover from C-H center dot center dot center dot O to S=O center dot center dot center dot C=O short contacts in the association of diastereomers of 2,4(6)-di-O-benzoyl-6(4)-O-[(1S)-10-camphorsulfonyl]-myo-inositol 1,3,5-orthoformate upon format0 aSubtle crossover from CH center dot center dot center dot O to S  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcJUN  a1485-14920 v63 a<p>Diastereomers of 2,4(6)- di-O-benzoyl-6(4)-O-[(1S)-10-camphorsulfonyl]-myo-inositol 1,3,5-orthoformate associate via weak interactions to form ``head-to-head'' dimers in their crystals. Molecular association through C-H center dot center dot center dot O short contacts do not leave any void for the guest inclusion, while association through S=O center dot center dot center dot C=O bridging produces pseudopolymorphs. Three crystalline modifications are observed for the title compound: form I, monoclinic P2(1), without any guest solvent, and solvated forms II and III, that belong to monoclinic space groups P2(1) and C2, respectively. A majority of solvates, which include pyridine, dichloromethane, benzene, tetrahydrofuran, and cyclohexanone as guests, belong to form III. All these guests have 2-fold symmetry axes ( C2) with their electron count within 40-62 electrons; guest selectivity experiments indicate that planar aromatic guests ( pyridine, benzene) bind better to the host molecules as compared to nonplanar guests ( dioxane, cyclohexanone). The molecular packing that is created thorough channels in the crystal ( avoiding interpenetration of the layers) are of interest because of their potential application in molecular separation by forming selective inclusions. The diastereomeric association via S=O center dot center dot center dot C=O dipolar short contacts, a consistent feature observed in all the solvates, is thought to have relevance in the binding of sulfonyl drugs to the C=O moieties of the receptor proteins.</p>1 aManoj, Kochunnoonny1 aGonnade, Rajesh, G.1 aBhadbhade, Mohan, M.1 aShashidhar, Mysore, S.  uhttps://library.ncl.res.in/content/subtle-crossover-c-h-center-dot-center-dot-center-dot-o-so-center-dot-center-dot-center-101420nas a2200181   4500008004100000022001400041245025900055210006900314260003400383300001500417490000700432520057900439100002401018700002001042700002501062700002301087856012801110       2007                        eng d  a1600-575900aDifferent interaction motifs of dipolar S = O center dot center dot center dot C = O contacts that associate diastereomers of 2,4(6)-di-O-benzoyl-6(4)-O-{[(1S)-7,7-dimethyl-2-oxo-bicyclo[2.2.1]heptan-1-ylmethyl]-sulfonyl}-myo-inositol 1,3,5-ortho-acetate0 aDifferent interaction motifs of dipolar S O center dot center do  bBlackwell Publishing LtdcSEP  a O555-O5580 v633 a<p>Diastereomeric mixtures of 2,4(6)-di-O-benzoyl-6(4)-O-[(1S)-10-camphorsulfonyl]-myo-inositol 1,3,5-orthoesters associate in their crystal structures via different geometries of S=O...C=O short contacts, depending upon the substitution. A comparison of the dimeric association in the orthoacetate and orthoformate (solvated) derivatives shows a sheared parallel motif of dipolar S=O...C=O contacts bridging the former, whereas perpendicular S=O...C=O contacts occur in the latter. The title compound, C32H34O11S, is chiral, owing to the presence of the camphor moiety.</p>1 aManoj, Kochunnoonny1 aGonnade, R., G.1 aBhadbhade, Mohan, M.1 aShashidhar, M., S.  uhttps://library.ncl.res.in/content/different-interaction-motifs-dipolar-s-o-center-dot-center-dot-center-dot-c-o-contacts-002132nas a2200253   4500008004100000022001400041245017900055210006900234260007300303300001400376490000800390520117100398653000801569653001301577653001501590653001801605653002201623653000801645100002101653700002701674700002401701700002501725856012801750       2007                        eng d  a0927-775700aInvestigating organization of molecules that facilitates intermolecular acyl transfer in crystals: reactivity and x-ray structures of O-benzoyl-myo-inositol 1,3,5-orthoesters0 aInvestigating organization of molecules that facilitates intermo  aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcFEB  a1153-11590 v2933 a<p>{Crystal structure analysis of racemic 2,6-di-O-benzoyl-myo-inositol 1,3,5-orthobenzoate reveals helical organization of the molecules, remarkably similar to that observed earlier in crystals of racemic 2,6-di-O-benzoyl-myo-inositol 1,3,5-orthoformate. Both these dibenzoates are isostructural despite the bulkier phenyl substituent in place of hydrogen. The latter compound shows highly facile intermolecular benzoyl transfer reactivity in its crystals and as anticipated from the crystal structure, the orthobenzoate indeed exhibits facile benzoyl transfer reactivity in its crystals. 2-O-Benzoyl-myo-inositol 1,3,5-orthoformate and the corresponding orthobenzoate also undergo transesterification in their crystals, but the specificity of acyl transfer is very low, and the reaction yields a mixture of products. The parameters of helical molecular assembly that facilitates acyl transfer in crystals have been investigated. A comparison of the molecular assemblies and lattice interactions in crystals of all the four compounds with the observed reactivity patterns show that facile acyl transfer reaction is brought about by a modular ``reaction tunnel''</p>10aAOT10aCdS-Ag2S10acore-shell10aNanoparticles10aw/o microemulsion10aXPS1 aMurali, Chebrolu1 aShashidhar, Mysore, S.1 aGonnade, Rajesh, G.1 aBhadbhade, Mohan, M.  uhttps://library.ncl.res.in/content/investigating-organization-molecules-facilitates-intermolecular-acyl-transfer-crystals-001589nas a2200169   4500008004100000022001400041245016300055210006900218260011000287300001200397490000700409520079500416100002401211700002501235700002701260856013201287       2008                        eng d  a1466-803300aCrystal-to-crystal transformation amongst dimorphs of racemic 2,6-di-O-(p-halobenzoyl)-myo-inositol 1,3,5-orthoformates that achieves halogen bonding contacts0 aCrystaltocrystal transformation amongst dimorphs of racemic 26di  aTHOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLANDbROYAL SOC CHEMISTRYcFEB  a288-2960 v103 a<p>{Racemic 2,6-di-O-(p-halobenzoyl)-myo-inositol 1,3,5-orthoformates (bromo (1) and chloro (2)) produced two polymorphs each, thin needle type crystals (Form I) were obtained from methanol, whereas larger rectangular crystals (Form II) were produced from ethyl acetate. Both forms could be produced concomitantly on crystallization (of 1 or 2) from ethyl acetate-light petroleum ether mixture; the yield of Form II crystal was always much more compared to Form I crystals. Although, a one-dimensional isostucturality linking molecules via O-H center dot center dot center dot O hydrogen bonding is seen in both forms, the difference arises in linking these chains. In larger Form II crystals (of 1 and 2), the adhesions are via halogen bonding (C-X center dot center dot center dot O=C</p>1 aGonnade, Rajesh, G.1 aBhadbhade, Mohan, M.1 aShashidhar, Mysore, S.  uhttps://library.ncl.res.in/content/crystal-crystal-transformation-amongst-dimorphs-racemic-26-di-o-p-halobenzoyl-myo-inositol-001663nas a2200205   4500008004100000022001400041245011100055210006900166260007100235300001400306490000700320520086900327100002001196700001901216700002401235700002601259700002501285700002401310856012301334       2008                        eng d  a0022-326300aFerrocene-linked thymine/uracil conjugates: base pairing directed self-assembly and supramolecular packing0 aFerrocenelinked thymineuracil conjugates base pairing directed s  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcFEB  a1508-15150 v733 a<p>Ferrocene-linked bis(nucleobase) (la-c) and chimeric nucleobase (1d) conjugates have been synthesized from mono- and bis(hydroxybutyl)ferrocene 6 via Mitsunobu reaction as the key step. X-ray crystallographic studies of ferrocene bis(nucleobase) conjugates reveal two-dimensional supramolecular organizations of backbones through self-assembled Watson-Crick and reverse Watson-Crick type pairs. Ferrocene-bis(thymine) conjugate self-assembles by reverse Watson-Crick pairing, while the corresponding bis(uracil) conjugate self-assembles by alternating WC and reverse WC type pairing. Such continuous assemblies are not seen in monosubstituted ferrocene nucleobase conjugates which form only planar sheets. The results are interesting from the point of understanding and engineering supramolecular assemblies through rational design of base pairing patterns.</p>1 aPatwa, Amit, N.1 aGupta, Susmita1 aGonnade, Rajesh, G.1 aKumar, Vaijayanti, A.1 aBhadbhade, Mohan, M.1 aGanesh, Krishna, N.  uhttps://library.ncl.res.in/content/ferrocene-linked-thymineuracil-conjugates-base-pairing-directed-self-assembly-and-001764nas a2200241   4500008004100000022001400041245014500055210006900200260007300269300001200342490000800354520083600362653002101198653001601219653002201235653002001257100002401277700002101301700002401322700002201346700002501368856012901393       2008                        eng d  a0022-286000aMolecular association via halogen bonding and other weak interactions in the crystal structures of 11-bromo-12-oxo-5 beta-cholan derivatives0 aMolecular association via halogen bonding and other weak interac  aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcDEC  a246-2530 v8923 a<p>Methyl 3 alpha,7 alpha-diacetoxy-12-oxo-5 beta-cholan-24-oate 2, methyl 11 alpha-bromo-3 alpha,7 alpha-diacetoxy-12-oxo-5 beta-cholan-24-oate 3, methyl 11 beta-bromo-3 alpha,7 alpha-diacetoxy-12-oxo-5 beta-cholan-24-oate 4 and methyl 11,11-dibromo-3 alpha,7 alpha-diacetoxy-12-oxo-5 beta-cholan-24-oate 5 were synthesized. The crystal structures of these molecules were resolved to study the effect of bulky bromine atom in the steroid skeleton of cholic acid with different stereo-chemical orientations at C-11 on the two-dimensional arrangement of molecules and solid-state properties. All the molecules associate only via weak intermolecular interactions in their crystal structures, notable one being the Halogen Bonded assembly (C-Br center dot center dot center dot O) in 5. (C) 2008 Elsevier B.V. All rights reserved.</p>10a11-Bromosteroids10aCholic acid10acrystal structure10aHalogen bonding1 aSalunke, Deepak, B.1 aHazra, Braja, G.1 aGonnade, Rajesh, G.1 aPore, Vandana, S.1 aBhadbhade, Mohan, M.  uhttps://library.ncl.res.in/content/molecular-association-halogen-bonding-and-other-weak-interactions-crystal-structures-11-002645nas a2200289   4500008004100000022001400041245018900055210006900244260007300313300001000386490000800396520149100404653003101895653001401926653003601940653004601976653002502022653002402047100001802071700002102089700002702110700002402137700001702161700002402178700002502202856012802227       2008                        eng d  a0022-286000aVitamin K-3 family members - Part II: Single crystal X-ray structures, temperature-induced packing polymorphism, magneto-structural correlations and probable anti-oncogenic candidature0 aVitamin K3 family members Part II Single crystal Xray structures  aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcDEC  a74-830 v8923 a<p>Temperature-induced packing polymorphism is observed for vitamin K-3 (menadione, 3-methyl-1,4-naphthoquinone, 1). Form la crystallizes at 300 K and 1b at 277 K both in the same space group P2(1)/c. Form 1b contains one molecule per asymmetric unit, performing anisotropy in g-factor viz. g(z) = 2.0082, g(y) = 2.0055 and g(x) = 2.0025, whereas form 1a contains two molecules in its asymmetric unit. Vitamin K-3 family members 2, [2-hydroxy vitamin K-3] and 3, [2-hydroxy-1-oximino vitamin K-3] also perform intrinsic neutral active naphthosemiquinone valence tautomers even in dark having spin concentrations due to hydrogen bonding and aromatic stacking interactions which are compared to vitamin K-3. The significant lateral C-H center dot center dot center dot O and O-H center dot center dot center dot pi bifurcated or pi-pi(center dot) interactions are discussed for molecular associations and radical formations. X-ray structure of 3 revealed pi-pi(center dot) stack dimers as radicals signatured in PR as triplet with five hyperfine splits [(A) over bar(N-14) = 11.9 G]. The centrosymmetric biradicals in 3 show diamagnetism at high temperature but below 10 K it shows paramagnetism with mu(eff) as 0.19 B.M. Vitamin K-3 and its family members inhibit biological activities of acid phosphatase (APase), which are proportional to their spin concentrations. This may relate to their probable anti-oncogenic candidature in future. (C) 2008 Elsevier B.V. All rights reserved.</p>10aAnti-oncogenic candidature10aH-bonding10aMagneto-structural correlations10aNaphthosemiquinones in vitamin K-3 family10aPacking polymorphism10aSpin concentrations1 aRane, Sandhya1 aAhmed, Khursheed1 aSalunke-Gawali, Sunita1 aZaware, Santosh, B.1 aSrinivas, D.1 aGonnade, Rajesh, G.1 aBhadbhade, Mohan, M.  uhttps://library.ncl.res.in/content/vitamin-k-3-family-members-part-ii-single-crystal-x-ray-structures-temperature-induced-001525nas a2200181   4500008004100000022001400041245019900055210006900254260007600323300001400399490000700413520069600420100002401116700002401140700002501164700002301189856013101212       2009                        eng d  a0108-270100aDipolar S=O center dot center dot center dot C=O and C-H center dot center dot center dot O interactions in the molecular organization of 4,6-di-O-acetyl-2-O-tosyl-myo-inositol 1,3,5-orthoesters0 aDipolar SO center dot center dot center dot CO and CH center dot  aCOMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USAbWILEY-BLACKWELLcJUL  aO335-O3380 v653 a<p>In the absence of conventional hydrogen bonding, the molecules of 4,6-di-O-acetyl-2-O-tosyl-myo-inositol 1,3,5-orthoformate, C(18)H(20)O(10)S, (I), and 4,6-di-O-acetyl-2-O-tosyl-myo-inositol 1,3,5-orthobenzoate, C(24)H(24)O(10)S, (II), are associated via C-H center dot center dot center dot O interactions. Molecules of (II) are additionally linked via dipolar S=O center dot center dot center dot C=O contacts. It is interesting to note that the sulfonyl O atom involved in the dipolar S=O center dot center dot center dot C=O contacts does not take part in any other interaction, indicating the competitive nature of this contact relative to the weak hydrogen-bonding interactions.</p>1 aManoj, Kochunnoonny1 aGonnade, Rajesh, G.1 aBhadbhade, Mohan, M.1 aShashidhar, M., S.  uhttps://library.ncl.res.in/content/dipolar-so-center-dot-center-dot-center-dot-co-and-c-h-center-dot-center-dot-center-dot-o-002641nas a2200241   4500008004100000022001400041245014300055210006900198260007700267300001200344490000700356520171700363653001402080653001802094653001902112653001402131653002602145100002102171700002702192700002402219700002502243856013102268       2009                        eng d  a0947-653900aEnhancing intermolecular benzoyl-transfer reactivity in crystals by growing a ``reactive'' metastable polymorph by using a chiral additive0 aEnhancing intermolecular benzoyltransfer reactivity in crystals   aPO BOX 10 11 61, D-69451 WEINHEIM, GERMANYbWILEY-V C H VERLAG GMBHcNOV  a261-2690 v153 a<p>Racemic 2,4-di-O-benzoyl-myo-inositol-1,3,5-orthoacetate, which normally crystallizes in a monoclinic form (form I, space group P2(1)/n) could be persuaded to crystallize out as a metastable polymorph (form II, space group C2/c) by using a small amount of either D- or L- 2,4-di-O-benzoyl-myo-inositol-1,3,5-orthoformate as an additive in the crystallization medium. The structurally similar enantiomeric additive was chosen by the scrutiny of previous experimental results on the crystallization of racemic 2,4-di-O-benzoyl-myo-inositol-1,3,5-orthoacetate. Form II crystals call be thermally transformed to form I crystals at about 145 degrees C. The relative organization of the molecules in these dimorphs vary slightly in terms of the helical assembly of molecules, that is, electrophile (El)center dot center dot center dot nucleophile (Nu) and C-H center dot center dot center dot pi interactions, but these minor variations have a profound effect on the facility and specificity of benzoyl-group-transfer reactivity in the two crystal forms. While form II crystals undergo a clean intermolecular benzoyl-group-transfer reaction, form I crystals are less reactive and undergo non-specific benzoyl-group transfer leading to a Mixture of products. The role played by the additive in fine-tuning small changes that are required in the molecular packing opens up the possibility of creating new polymorphs that show varied physical and chemical properties. Crystals of D-2.6-di-O-benzoyl-myo-inositol-1,3,5-orthoformate (additive) did not show facile benzoyl-group-transfer reactivity (in contrast to the corresponding racemic compound) due to the lack of proper juxtaposition and assembly of molecules.</p>10aAcylation10acarbohydrates10aCrystal growth10acyclitols10asolid-state reactions1 aMurali, Chebrolu1 aShashidhar, Mysore, S.1 aGonnade, Rajesh, G.1 aBhadbhade, Mohan, M.  uhttps://library.ncl.res.in/content/enhancing-intermolecular-benzoyl-transfer-reactivity-crystals-growing-reactive-metastable-001861nas a2200181   4500008004100000022001400041245022400055210006900279260011000348300001400458490000700472520097200479100002401451700002401475700002501499700002701524856012801551       2009                        eng d  a1466-803300aIsostructural molecular strings linked via conserved dipolar (ether) O center dot center dot center dot C=O short contacts in conformational polymorphs of racemic 2,4-di-O-acetyl-6-O-tosyl-myo-inositol 1,3,5-orthoesters0 aIsostructural molecular strings linked via conserved dipolar eth  aTHOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLANDbROYAL SOC CHEMISTRYcJAN  a1022-10290 v113 a<p>Conformational dimorphs of racemic 2,4-di-O-acetyl-6-O-tosyl-myo-inositol 1,3,5-orthoformate and its orthoacetate analogue were characterized using single crystal X-ray diffraction, thermal analysis and hot-stage microscopy techniques. In these polymorphs, the tosyl group adopted different conformations due to the rotation about the O-S bond. A significant variation in the torsion angle for the tosyl group (similar to 56 degrees) was observed for Form II crystal of the orthoformate derivative, which exhibited an intramolecular dipolar S=O center dot center dot center dot C=O (sulfonyl-carbonyl) short contact. An interesting feature in all conformational polymorphs is the formation of an isostructural string (despite the differences in the orientation of the tosyl group) linked via dipolar (ether) O center dot center dot center dot C=O contacts, which is further stitched by other weak interactions to form different layers in their crystal lattice.</p>1 aManoj, Kochunnoonny1 aGonnade, Rajesh, G.1 aBhadbhade, Mohan, M.1 aShashidhar, Mysore, S.  uhttps://library.ncl.res.in/content/isostructural-molecular-strings-linked-conserved-dipolar-ether-o-center-dot-center-dot-002337nas a2200181   4500008004100000022001400041245016200055210006900217260009200286300001200378490000700390520153000397100002701927700002401954700002501978700002702003856012502030       2009                        eng d  a0108-270100aTwo modes of O-H center dot center dot center dot O hydrogen bonding utilized in dimorphs of racemic 6-O-acryloyl-2-O-benzoyl-myo-inositol 1,3,5-orthoformate0 aTwo modes of OH center dot center dot center dot O hydrogen bond  aCOMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USAbWILEY-BLACKWELL PUBLISHING, INCcFEB  aO54-O570 v653 a<p>The title compound, C(17)H(16)O(8), yields conformational dimorphs [forms (I) and (II)] at room temperature, separately or concomitantly, depending on the solvent of crystallization. The yield of crystals of form (I) is always much more than that of crystals of form (II). The molecule has one donor -OH group that can make intermolecular O-H center dot center dot center dot O hydrogen bonds with one of the two acceptor C O groups, as well as with the hydroxyl O atom; interestingly, each of the options is utilized separately in the dimorphs. The crystal structure of form (I) contains one molecule in the asymmetric unit and is organized as a planar sheet of centrosymmetric dimers via O H center dot center dot center dot O hydrogen bonds involving the OH group and the carbonyl O atom of the acryloyl group. In the crystal structure of form (II), which contains two independent molecules in the asymmetric unit, two different O-H center dot center dot center dot O hydrogen bonds, viz. hydroxyl-hydroxyl and hydroxyl-carbonyl (benzoyl), connect the molecules in a layered arrangement. Another notable feature is the transformation of form (II) to form (I) via melt crystallization upon heating to 411 K. The higher yield of form (I) during crystallization and the thermal transition of form (II) to form (I) suggest that the association in form (I) is more highly favoured than that in form (II), which is valuable in understanding the priorities of molecular aggregation during nucleation of various polymorphs.</p>1 aKrishnaswamy, Shobhana1 aGonnade, Rajesh, G.1 aBhadbhade, Mohan, M.1 aShashidhar, Mysore, S.  uhttps://library.ncl.res.in/content/two-modes-o-h-center-dot-center-dot-center-dot-o-hydrogen-bonding-utilized-dimorphs-001688nas a2200265   4500008004100000022001400041245010200055210006900157260005700226300001200283490000700295520075000302653001701052653002201069653002501091653001301116653003001129653001701159653003001176100002401206700002401230700002501254700002301279856012001302       2010                        eng d  a0022-476600aConformational polymorphism in racemic 2,4-Di-o-Benzoyl-6-o-Tosyl myo-Inositol 1,3,5-Orthoacetate0 aConformational polymorphism in racemic 24DioBenzoyl6oTosyl myoIn  a233 SPRING ST, NEW YORK, NY 10013 USAbSPRINGERcAUG  a725-7300 v513 a<p>The title compound, C(29)H(26)O(10)S, yields two conformational polymorphs concomitantly from dichloromethane-methanol mixture; the major polymorph grows as plates (Form I, monoclinic, P2(1)/n) and the minor polymorph grows as needles (Form II, triclinic, P-1). The two forms differ mainly in orientation of the tosyl group. In Form I, sulfonyl oxygen of the tosyl group makes intermolecular C -HaEuro broken vertical bar O interactions, whereas the same group in Form II is involved in an intramolecular short dipolar S=OaEuro broken vertical bar C=O (sulfonyl-carbonyl) contact. The molecular organization and the influence of various weak non-covalent interactions that stabilize these conformers in the crystal lattices are discussed.</p>10aConformation10acrystal structure10adipolar interactions10aInositol10anon-covalent interactions10apolymorphism10asulfonyl-carbonyl contact1 aManoj, Kochunnoonny1 aGonnade, Rajesh, G.1 aBhadbhade, Mohan, M.1 aShashidhar, M., S.  uhttps://library.ncl.res.in/content/conformational-polymorphism-racemic-24-di-o-benzoyl-6-o-tosyl-myo-inositol-135-002128nas a2200169   4500008004100000022001400041245014200055210006900197260011000266300001200376490000700388520135800395100002401753700002501777700002701802856012901829       2010                        eng d  a1466-803300aCrystal-to-crystal thermal phase transition amongst dimorphs of hexa-O-p-toluoyl-myo-inositol conserving two-dimensional isostructurality0 aCrystaltocrystal thermal phase transition amongst dimorphs of he  aTHOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLANDbROYAL SOC CHEMISTRYcSEP  a478-4840 v123 a<p>Triclinic (P-1) crystals of hexa-O-p-toluoyl-myo-inositol obtained from common organic solvents exhibited single crystal-to-single crystal irreversible phase transition centered at similar to 250 degrees C. The transformation of these crystals to monoclinic P2(1)/n form was revealed using DSC and X-ray diffraction studies. The latter crystals could also be produced by melt crystallization. Crystal structure analysis revealed that the molecules in both forms are linked via bifurcated C-H center dot center dot center dot O interactions to make almost identical centrosymmetric dimers. The neighbouring dimers are bridged via C-H center dot center dot center dot O and aromatic pi center dot center dot center dot pi stacking interactions to create two-dimensional isostructural assemblies. The difference in the two crystal forms arises from linking of the centrosymmetric dimers along the third dimension; the dimers are centrosymmetrically bridged in the triclinic form, while they have n-glide relationship in the monoclinic form. Comparison of the dimorph structures further revealed that they are actually an excellent case of morphotropism since dimorphs are related by non crystallographic rotation and translation of their basic motif (centrosymmetric dimers) that transforms the triclinic (P-1) phase to a monoclinic (P2(1)/n) phase.</p>1 aGonnade, Rajesh, G.1 aBhadbhade, Mohan, M.1 aShashidhar, Mysore, S.  uhttps://library.ncl.res.in/content/crystal-crystal-thermal-phase-transition-amongst-dimorphs-hexa-o-p-toluoyl-myo-inositol-001159nas a2200193   4500008004100000022001400041245012700055210006900182260007100251300001400322490000700336520037100343100002000714700002400734700002600758700002500784700002400809856013200833       2010                        eng d  a0022-326300aFerrocene-Bis(thymine/uracil) conjugates: base pairing directed, spacer dependent self-assembly and supramolecular packing0 aFerroceneBisthymineuracil conjugates base pairing directed space  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcDEC  a8705-87080 v753 a<p>X-ray crystallographic studies of methylene linked Ferrocene-bis(thymine/uracil) conjugates Fc(T:T)m and Fc(U:U)(M) reveal base dependent 2-D supramolecular assemblies generated via wobble self-pairing for bis-thymine and reverse wobble self-pairing for bis-uracil conjugates, differing in architecture from the corresponding butylene spacer linked conjugates</p>1 aPatwa, Amit, N.1 aGonnade, Rajesh, G.1 aKumar, Vaijayanti, A.1 aBhadbhade, Mohan, M.1 aGanesh, Krishna, N.  uhttps://library.ncl.res.in/content/ferrocene-bisthymineuracil-conjugates-base-pairing-directed-spacer-dependent-self-assembly-003213nas a2200181   4500008004100000022001400041245022200055210006900277260011000346300001400456490000700470520232700477100002702804700002402831700002702855700002502882856012402907       2010                        eng d  a1466-803300aHelical self-assembly of molecules in pseudopolymorphs of racemic 2,6-di-O-(4-halobenzoyl)-myo-inositol 1,3,5-orthoformates: clues for the construction of molecular assemblies for intermolecular acyl transfer reaction0 aHelical selfassembly of molecules in pseudopolymorphs of racemic  aTHOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLANDbROYAL SOC CHEMISTRYcAug  a4184-41970 v123 a<p>The crystal structure of racemic 2,6-di-O-benzoyl-myo-inositol 1,3,5-orthoformate (1) which underwent a facile intermolecular benzoyl transfer reaction in the solid state, revealed a helical assembly of molecules along the two-fold screw axis via O-H center dot center dot center dot O hydrogen bond bringing the electrophile (C=O) and the nucleophile (-OH) in close proximity along the helical axis. However, structurally related racemic 2,6-di-O-(p-halobenzoyl)-myo-inositol 1,3,5-orthoformates (bromo (2) and chloro (3)) produced triclinic dimorphs (both P (1) over bar) when crystallized from methanol and ethyl acetate. Molecules in either form did not assemble spirally (like 1), and instead exhibited a one-dimensional isostructurality, bridging O-H center dot center dot center dot O linked identical molecular strings via C-H center dot center dot center dot O interactions across the inversion center. However, the molecules of 2 and 3 assembled in a helical manner similar to 1 with inclusion of solvent molecules in the crystal lattice when crystallized from other common organic solvents. Remarkably, in all the solvates the host molecules formed strikingly similar helices around the crystallographic 2(1)-screw axis through O-H center dot center dot center dot O bond involving the -OH group and carbonyl oxygen of the equatorial C2-O-benzoyl group. Comparison of the crystal structure of dimorphs and the solvatomorphs revealed that the solvent molecules, which interact with the orthoformate-bridge, trigger the helix formation of the host. The difference in the crystal structures of solvatomorphs arises in the interlinking of the neighbouring helices, which creates voids of different sizes to accommodate the solvent molecules. All the solvates crystallized in the monoclinic system distributed over three different space groups P2(1)/n, P2(1)/c and C2/c. In the P2(1)/n system, the adjacent helices are linked via C-X center dot center dot center dot O contacts, in P2(1)/c via C-H center dot center dot center dot X (X Cl, Br) contacts and in C2/c via short X center dot center dot center dot X contacts (X = Cl). The helical organization achieved through solvent mediation and inclusion is of significance in creating molecular packing for intermolecular acyl transfer reactions in crystals.</p>1 aKrishnaswamy, Shobhana1 aGonnade, Rajesh, G.1 aShashidhar, Mysore, S.1 aBhadbhade, Mohan, M.  uhttps://library.ncl.res.in/content/helical-self-assembly-molecules-pseudopolymorphs-racemic-26-di-o-4-halobenzoyl-myo-002232nas a2200265   4500008004100000022001400041245011300055210006900168260006900237300001400306490000800320520129900328653001001627653001901637653001401656653001701670653002101687653002301708100002001731700002401751700002501775700001601800700002101816856012901837       2010                        eng d  a0020-169300aSyntheses, characterisation and vapour pressure of metallo-organic titanium precursor for MOCVD applications0 aSyntheses characterisation and vapour pressure of metalloorganic  aPO BOX 564, 1001 LAUSANNE, SWITZERLANDbELSEVIER SCIENCE SAcJUN  a2243-22490 v3633 a<p>Metallo-organic complexes of titanium such as [Ti(bzac)(2)(O(i)Pr)(2)] (1) and [Ti(bzac)(2)en(O(i)Pr)(2)] (2) were synthesised using 1-phenyl-1,3-butanedione (bzac) and the Schiff's base ligand N, N0-ethylene-bis(1-phenyl-1,3-butanediimine) [(bzac)(2)en]. A novel ligand 1-phenyl-3-N-(2-hydroxy-2-methylethylimino)-1-butanone (bzac1a2pol, 3) synthesised by condensing benzoylacetone (bzac) with 1-amino-2-propanol (1a2pol) was used in the synthesis of the complex bis(1-phenyl-3-N-(2-hydroxy-2-methylethylimino)-1-butanoato)titanium (IV), [Ti(bzac1a2pol)(2), 4]. These complexes were synthesised by replacing the isopropoxy group (O(i)Pr) of titanium tetra-isopropoxide, Ti(O(i)Pr)(4) by the appropriate ligands. Complexes 1, 2 and 4 were characterised for their volatility/thermal stability using TG/DTA and complex 4 was found to be volatile giving a residue of similar to 5.0% (TG) at 377 degrees C and similar to 3.0% (reduced pressure, 1 mbar) at 285 degrees C. Ligand 3 and its Ti complex 4 were characterised by (1)H NMR, (13)C NMR, elemental analysis, mass spectrometry and single crystal XRD. A value of 164.2 +/- 5.2 kJ mol(-1) for the standard enthalpy of sublimation (Delta H(sub)(0)) was evaluated for 4 from its vapour pressure. (C) 2010 Elsevier B. V. All rights reserved.</p>10aMOCVD10aSingle crystal10aSyntheses10aTi complexes10aVapour pressures10aVolatile complexes1 aArockiasamy, S.1 aManoj, Kochunnoonny1 aBhadbhade, Mohan, M.1 aMallika, C.1 aNagaraja, K., S.  uhttps://library.ncl.res.in/content/syntheses-characterisation-and-vapour-pressure-metallo-organic-titanium-precursor-mocvd-001627nas a2200193   4500008004100000022001400041245012100055210006900176260007100245300001400316490000700330520084000337100002801177700002401205700002501229700002501254700002401279856013001303       2011                        eng d  a1528-748300aHalogen bonding in 2,5-dichloro-1,4-benzoquinone: insights from experimental and theoretical charge density analysis0 aHalogen bonding in 25dichloro14benzoquinone insights from experi  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcMAY  a1855-18620 v113 a<p>Experimental charge density distribution in 2, 5-dichloro-1, 4-benzoquinone has been carried out using high resolution X-ray diffraction data at 90 K to quantitatively evaluate the nature of C-Cl center dot center dot center dot O=C halogen bond in molecular crystals. Additionally, the halogen bond is studied from geometrical point of view and the same has been visualized using Hirshfeld surface analysis. The obtained results from experimental charge density analysis are compared with periodic quantum calculations using B3LYP 6-31G(d,p) level of theory. The topological values at bond critical point, three-dimensional static deformation density features and electrostatic potential isosurfaces unequivocally establish the attractive nature of C-Cl center dot center dot center dot O=C halogen bond in crystalline lattice.</p>1 aHathwar, Venkatesha, R.1 aGonnade, Rajesh, G.1 aMunshi, Parthapratim1 aBhadbhade, Mohan, M.1 aRow, Tayur, N. Guru  uhttps://library.ncl.res.in/content/halogen-bonding-25-dichloro-14-benzoquinone-insights-experimental-and-theoretical-charge-002046nas a2200169   4500008004100000022001400041245018900055210006900244260011000313300001400423490000700437520122600444100002701670700002701697700002501724856012701749       2011                        eng d  a1466-803300aIntermolecular benzoyl group transfer reactivity in crystals of racemic 2,6-di-O-benzoyl-myo-inositol 1,3,5-orthobenzoate: controlling reactivity by solvate (pseudopolymorph) formation0 aIntermolecular benzoyl group transfer reactivity in crystals of   aTHOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLANDbROYAL SOC CHEMISTRYcMAY  a3258-32640 v133 a<p>Racemic 2,6-di-O-benzoyl-myo-inositol 1,3,5-orthobenzoate (rac-3), which usually crystallizes in a monoclinic lattice (Form I, P2(1)/c) from common organic solvents, when crystallized from 2-propanol yielded concomitantly, thin whisker like crystals (Form II, triclinic, P (1) over bar) with inclusion of 2-propanol and water molecules, along with the Form I crystals. Thin fibre-like crystals were also obtained on crystallization from toluene, with inclusion of toluene and water in the crystal lattice (Form III). The Form II and Form III crystals could be converted into the Form I crystals thermally via melt crystallization. Form I crystals exhibit a facile transesterification reaction, but the solvated crystals are unreactive under the same conditions until their transformation to the reactive form. The reactivity patterns of the Form I and Form II crystals correlate well with the molecular organization in them. Since reactivity of the crystals of rac-3 depends on the solvent and the method of crystallization, and the thermal transition of one crystal form to the other, these phase changes can be used as a switch to control the benzoyl transfer reactivity of the constituent molecules in crystals.</p>1 aKrishnaswamy, Shobhana1 aShashidhar, Mysore, S.1 aBhadbhade, Mohan, M.  uhttps://library.ncl.res.in/content/intermolecular-benzoyl-group-transfer-reactivity-crystals-racemic-26-di-o-benzoyl-myo-001512nas a2200181   4500008004100000022001400041245021200055210006900267260011000336300001400446490000700460520063600467100002401103700002401127700002701151700002501178856012701203       2012                        eng d  a1466-803300aSolvent induced crystallization of 1,2,3,4(6),5-penta-O-acetyl-6(4)-O-[(1S)-10-camphor sulfonyl]-myo-inositol diastereomers associated via weak trifurcated C-H center dot center dot center dot O interactions0 aSolvent induced crystallization of 123465pentaOacetyl64O1S10camp  aTHOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLANDbROYAL SOC CHEMISTRYcDEC  a1716-17220 v143 a<p>The title compound produced three different types of solvent inclusion crystals having a conserved dimeric association via trifurcated C-H center dot center dot center dot O interactions between the diastereomers. These `dimeric' units are organized differently to produce three crystal types containing guest molecules. In type I and II, unit translated dimers created voids for guest inclusion, whereas in type III the guest sites were produced by helical association of dimers. Inclusion of dichloromethane gave two different types of crystals; however, we were unable to obtain unsolvated crystals of the title compound.</p>1 aManoj, Kochunnoonny1 aGonnade, Rajesh, G.1 aShashidhar, Mysore, S.1 aBhadbhade, Mohan, M.  uhttps://library.ncl.res.in/content/solvent-induced-crystallization-123465-penta-o-acetyl-64-o-1s-10-camphor-sulfonyl-myo-001789nas a2200157   4500008004100000245022900041210006900270260000800339300001200347490000700359520105400366100002701420700002701447700002501474856013201499       2017                        eng d00aHelical preorganization of molecules drives solid-state intermolecular acyl-transfer reactivity in crystals: structures and reactivity studies of solvates of racemic 2,6-Di-O-(4-fluorobenzoyl)-myo-inositol 1,3,5-orthoformate0 aHelical preorganization of molecules drives solidstate intermole  cJAN  a117-1260 v173 aRacemic 2,6-di-O-(4-fluorobenzoyl)-myo-inositol 1,3,5-orthoformate yielded structurally dissimilar solvent-free and solvated crystals depending upon the solvent of crystallization. The solvated crystals exhibited helical assembly of host molecules, due to the interaction of the guest molecules with the orthoformate moiety of the host. Some of the solvates showed specific but incomplete benzoyl group transfer reactivity below the phase transition temperature, whereas the reaction in solvent-free crystals led to a mixture of several products. These results reveal the necessity of helical molecular packing of the reacting molecules in their crystals to facilitate specific intermolecular acyl transfer reactivity. The crystal, structures of the fluorobenzoate solvates were similar to those of the solvates of the analogous chloro and bromobenzoates. The latter could be thermally :transformed into their solvent-free form via melt crystallization, resulting in the conversion of a helical molecular packing into a nonhelical molecular packing.1 aKrishnaswamy, Shobhana1 aShashidhar, Mysore, S.1 aBhadbhade, Mohan, M.  uhttps://library.ncl.res.in/content/helical-preorganization-molecules-drives-solid-state-intermolecular-acyl-transfer-reactivity