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1.
Mitsunobu Doi Toshimasa Ishida Yoshio Katsuya Masahiro Sasaki Taizo Taniguchi Hiroshi Hasegawa Tsutomu Mimoto Yoshiaki Kiso 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(11):1333-1335
Kynostatin {KNI-272; systematic name: 3-[3-benzyl-2-hydroxy-9-(isoquinolin-5-yloxy)-6-methylsulfanylmethyl-5,8-dioxo-4,7-diazanonanoyl]-N-tert-butyl-1,3-thiazolane-4-carboxamide}, a highly selective and potent HIV protease inhibitor containing allophenylnorstatin [(2S,3S)-3-amino-2-hydroxy-4-phenylbutyric acid], has been crystallized as the hydrate, C33H41N5O6S2·0.803H2O, from aqueous hexylene glycol. The observed disorder of the phenyl group in the structure is related to the mode of hydration. The backbone conformation of the molecule is twisted and the overall conformation of the free inhibitor is similar to that observed in its complex with HIV protease. 相似文献
2.
Sabahat
zcan Engin Kendi Meral Tunbilek Hakan Gker 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(4):459-460
The title compound, C21H23ClN4O2·0.5H2O, contains two independent molecules in the asymmetric unit. In each molecule the piperazine ring adopts a chair conformation; the deviations of the piperazine N atoms from the best plane through the remaining four C atoms are ?0.678 (3) and 0.662 (3) Å in molecule A, and 0.687 (3) and ?0.700 (3) Å in molecule B. The molecules are linked by two hydrogen bonds of the O—H?N type involving the O atom of the water molecule of crystallization. 相似文献
3.
Bing‐Xin Liu Duan‐Jun Xu 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(3):m137-m139
Crystals of the title compound, [Cr(C4H5NO4)(C6H6N4S2)(H2O)]Cl·H2O, consist of CrIII complex cations, Cl− counter‐ions and lattice water molecules. The complex cation assumes an octahedral coordination geometry, formed by a tridentate iminodiacetate dianion (IDA), a diaminobithiazole (DABT) molecule and a water molecule. The planar DABT group chelates the CrIII ion with normal Cr—N distances [2.0574 (17) and 2.0598 (17) Å], but the DABT molecule is inclined to the coordination plane by a dihedral angle of 17.23 (7)°. In the monodentate carboxylate groups of the IDA ion, the coordinated C—O bonds [1.288 (3) and 1.284 (3) Å] are much longer than the uncoordinated C—O bonds [1.222 (3) and 1.225 (3) Å]. 相似文献
4.
Anthony Linden Fatemeh Ghorbani‐Salman Pour Roland A. Breitenmoser Heinz Heimgartner 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(5):634-637
The morpholine ring of the title dione, C13H15NO3, shows a boat conformation that is distorted towards a twist‐boat, with the boat ends being the two Csp3 atoms of the ring. The benzyl substituent is in the favoured `exo' position. In the monothione derivative, (±)‐6‐benzyl‐3,3‐dimethyl‐5‐thioxomorpholin‐2‐one, C13H15NO2S, this ring has a much flatter conformation that is midway between a boat and an envelope, with the dimethyl end being almost planar. The orientation of the benzyl group is `endo'. The dithione derivative, (±)‐6‐benzyl‐3,3‐dimethylmorpholine‐2,5‐dithione, C13H15NOS2, has two symmetry‐independent molecules, which show different puckering of the morpholine ring. One molecule has a flattened envelope conformation distorted towards a screw‐boat, while the conformation in the other molecule is similar to that in the monothione derivative. Intermolecular hydrogen bonds link the molecules in the three compounds, respectively, into centrosymmetric dimers, infinite chains, and dimers made up of one of each of the symmetry‐independent molecules. 相似文献
5.
Shi‐Ping Yang Xi‐Bin Yu Ji‐Guang Huang Han‐Hong Xu 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(7):o392-o393
The structure determination of the title compound, rotenone α‐oxime [systematic name: 1,2,12,12a‐tetrahydro‐8,9‐dimethoxy‐2‐(1‐methylethenyl)‐[1]benzopyrano[3,4‐b]furo[2,3‐h][1]benzopyran‐6(6H)‐one oxime], C23H23NO6, confirms that the molecule has an approximately V‐shaped structure. One of the rings has a typical cyclohexene‐like monoplanar conformation and the central ring adopts a 1,2‐diplanar conformation. 相似文献
6.
Robert W. Janes 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(3):362-364
The title compound, C9H8FN5·C3H7NO, contains two independent complexes in the asymmetric unit, each consisting of one 3,5‐diamino‐6‐(2‐fluorophenyl)‐1,2,4‐triazine molecule and one dimethylformamide solvent molecule. One triazine molecule is disordered over two conformations within the crystal, the occupancies being 62 (1) and 38 (1)%. The phenyl ring of this molecule resolves into two conformations rotated by almost 180° about the bridging bond between the two rings, while the triazine rings approximately superimpose on each other. The triazine molecules of the asymmetric unit differ in the dihedral angles between their respective phenyl and triazine ring planes, these being 57.6 (2)° for the fully occupied, and 76.9 (6) and 106.8 (8)° for the partially occupied molecules. An extensive network of hydrogen bonds maintains the crystal structure. 相似文献
7.
Yi‐Xun Zhang Shauntina H. Jackson Mohamed S. Rajab Frank R. Fronczek Steven F. Watkins 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(4):o219-o221
3β‐Hydroxy‐7‐drimen‐12,11‐olide hemihydrate, C15H22O3·0.5H2O, (I), has two sesquiterpene molecules and one water molecule in the asymmetric unit. The OH groups of both molecules and both H atoms of the water molecule are involved in near‐linear intermolecular hydrogen bonds, having O⋯O distances in the range 2.632 (3)–2.791 (2) Å. 3β‐Acetoxy‐7‐drimen‐12,11‐olide, C17H24O4, (II), has its ring system in very nearly the same conformation as the two molecules of (I). 相似文献
8.
Leah M. Schlientz Karl S. Hagen 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(7):o533-o535
The title compound, C48H60O8·3C3H7NO, is a derivative of calix[4]arene in the cone conformation, modified with distal carboxylic acid functional groups at the lower rim. A clathrate dimethylformamide (DMF) molecule is located within the calix[4]arene cone, and two DMF solvate molecules participate in hydrogen bonding with the carboxylic acid groups. Intramolecular hydrogen bonds are also formed between the OH groups and the adjacent ether groups in the partially substituted calix[4]arene. 相似文献
9.
Oleg Kasyan Iris Thondorf Michael Bolte Vitaly Kalchenko Volker Bhmer 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(5):o289-o294
The structures of three syn‐1,3‐dialkoxythiacalix[4]arenes with unusual conformations in the solid state are reported. The pinched cone conformation of syn‐22,42‐dihydroxy‐12,32‐bis(prop‐2‐enyloxy)thiacalix[4]arene, C30H24O4S4, (3a), is stabilized by two intramolecular hydrogen bonds, remarkably formed from both OH groups to the same ether O atom. In syn‐22,42‐dihydroxy‐15,25,35,45‐tetranitro‐12,32‐bis(prop‐2‐enyloxy)thiacalix[4]arene acetone disolvate, C30H20N4O12S4·2C3H6O, (3b1), the molecule is found in the 1,3‐alternate conformation. The crystallographic C2 symmetry is due to a twofold rotation axis running through the centre of the calixarene ring. The hydroxy groups cannot form intramolecular hydrogen bonds as in (3a) and both are bonded to an acetone solvent molecule. The molecule of the pseudo‐polymorph of (3b1) in which the same compound crystallized without any solvent, viz. (3b2), is located on a crystallographic mirror plane. Only one of the two hydroxy groups forms a hydrogen bond, and this is with a nitro group of a neighbouring molecule as acceptor. Molecular mechanics calculations for syn‐1,3‐diethers suggest a preference of the 1,3‐alternate over the usual cone conformation for thiacalix[4]arene versus calix[4]arene and for para‐nitro versus para‐H derivatives. 相似文献
10.
Li Xu Jian‐Hao Zhou Xue‐Tai Chen Xiao‐Zeng You 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(8):o513-o514
The title compound, C18H18N4S4·2C3H7NO, crystallizes with the dibenzyl dihydrazinecarbodithioate molecule residing on a crystallographic inversion centre. The molecule adopts a trans conformation with respect to the central C—C single bond. The dihedral angle between the phenyl group and the thiothiosemicarbazone unit is 74.1 (1)°. 相似文献
11.
Andrew Hempel Norman Camerman Donald Mastropaolo Arthur Camerman 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(8):1048-1049
In the title compound, dimethyl({5‐[2‐(1‐methylamino‐2‐nitroethenylamino)ethylthiomethyl]‐2‐furyl}methyl)ammonium chloride, C13H23N4O3S+·Cl?, protonation occurs at the dimethylamino N atom. The ranitidine molecule adopts an eclipsed conformation. Bond lengths indicate extensive electron delocalization in the N,N′‐dimethyl‐2‐nitro‐1,1‐ethenediamine system of the molecule. The nitro and methylamino groups are trans across the side chain C=C double bond, while the ethylamino and nitro groups are cis. The Cl? ions link molecules through hydrogen bonds. 相似文献
12.
Raffaella Soave Riccardo Destro 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(8):o507-o509
The asymmetric unit of the title compound, C22H31N3O4·H2O, incorporates one water molecule, which is hydrogen bonded to the 3‐oxo O atom of the indolizidinone system. The two rings of the peptidomimetic molecule are trans‐fused, with the six‐membered ring having a slightly distorted half‐chair conformation and the five‐membered ring having a perfect envelope conformation. The structure is stabilized by intermolecular O—H?O interactions between the water and adjacent peptide molecules, and by N—H?O interactions between the peptide molecules, which link the molecules into infinite chains. 相似文献
13.
Ning‐Hai Hu Yasuhiro Kiyota Katsuyuki Aoki 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(10):1284-1286
In the title compound, 3‐[(3,4‐dihydro‐2‐methyl‐4‐oxopyrimidin‐5‐yl)methyl]‐5‐(2‐hydroxyethyl)‐4‐methylthiazolium hexafluorophosphate monohydrate, C12H16N3O2S+·PF6?·H2O, oxythiamine is a monovalent cation with a neutral oxopyrimidine ring. The molecule assumes the F conformation, which is a common form for thiamine but which is substantially different from the unusual V conformation found in the chloride and hydrochloride salts of oxythiamine. The anion‐bridging interaction, C—H?anion?pyrimidine, is emphasized as being important for stabilization of the F conformation. 相似文献
14.
John A. Cowan J. A. K. Howard M. A. Leech 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(3):302-303
2,5-Dihydroxy-1,4-benzoquinone (DHBQ) and 4,4′-bipyridine (BPY) crystallize in a 1:1 ratio as a neutral molecular adduct, C6H4O4·C10H8N2, in space group C2/c, with half of each molecule in the asymmetric unit. The molecules are linked by a strong O—H⃛N hydrogen bond [O⃛N 2.6323 (15) Å] and a weak C—H⃛O hydrogen bond [C⃛O 3.2082 (17) Å] to form infinite stacks of parallel one-dimensional hydrogen-bonded ribbons. The two rings of the bipyridine are twisted at 28.3° with respect to each other, and the benzoquinone ring is inclined at an angle of 18.3° with respect to the plane of the neighbouring pyridine ring. The 4,4′-bipyridine molecule lies on a twofold axis and the benzoquinone molecule lies across an inversion centre. 相似文献
15.
R. Chitra Vijay Thiruvenkatam R. R. Choudhury M. V. Hosur T. N. Guru Row 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(1):o11-o13
The title bis(glycyl‐l ‐aspartic acid) oxalate complex {systematic name: bis[2‐(2‐ammonioacetamido)butanedioic acid] oxalate 0.4‐hydrate}, 2C6H11N2O5+·C2O42−·4H2O, crystallizes in a triclinic space group with the planar peptide unit in a trans conformation. The asymmetric unit consists of two glycyl‐l ‐aspartic acid molecules with positively charged amino groups and neutral carboxyl groups, and an oxalate dianion. The twist around the C—Cα bond indicates that both the peptide molecules adopt extended conformations, while the twist around the N—Cα bond shows that one has a folded and the other a semi‐extended state. The present complex can be described as an inclusion compound with the dipeptide molecule as the host and the oxalate anion as the guest. The usual head‐to‐tail sequence of aggregation is not observed in this complex, as is also the case with the glycyl‐l ‐aspartic acid dihydrate molecule. The study of aggregation and interaction patterns in binary systems is the first step towards understanding more complex phenomena. This further leads to results that are of general interest in bimolecular aggregation. 相似文献
16.
Paul G. Jene James A. Ibers 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(2):246-249
In the crystalline state, the centrosymmetric molecule 1,2,4,5‐tetrakis(cyanomethyl)benzene, C14H10N4, has one cyanomethyl group in the benzene plane and one cyanomethyl group rotated 67.2 (2)° out of the benzene plane. Molecules of methyl 3,4,5‐triacetoxybenzoate, C14H14O8, form chains with each molecule twisted 89.6 (1)° from the preceding molecule. In this orientation, a close C—H?O contact is formed, with an H?O distance of 2.34 Å. The structure of 2‐(N‐phthalimidomethyl)benzoic acid, C16H11NO4, reveals hydrogen‐bonded dimers linked by the carboxyl groups of adjacent molecules. The O4?O3 distance is 2.636 (2) Å and the O4—H?O3 angle is 171 (2)°. 相似文献
17.
Kinga Suwiska Boenna Golankiewicz Wojciech Zielenkiewicz 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(6):767-769
The biologically important molecule tricyclic acyclovir, presented here as 3‐[(2‐hydroxyethoxy)methyl]‐6‐methyl‐3H‐imidazolo[1,2‐a]purin‐9(5H)‐one dihydrate, C11H13N5O3·2H2O, shows conformational flexibility, which is observed in the solid state as two symmetrically independent molecules with different side‐chain conformations. Additionally, one of these molecules exhibits side‐chain disorder, such that there are three different conformations in the crystal. Water molecules found in the crystal form (H2O)8 clusters which are located between molecules of tricyclic acyclovir. The complex hydrogen‐bond network formed between water and tricyclic acyclovir in the solid state may be related to the solvation of the molecules in solution. 相似文献
18.
Pascale Lemoine Bernard Viossat 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(11):1248-1250
The asymmetric unit of the title compound, [CuCl(C10H6NO2)(C14H12N2)], contains two monomeric copper molecules, A and B. Each Cu atom is coordinated to one 2,9-dimethyl-1,10-phenanthroline (neocuproine) ligand via both N atoms, to one isoquinoline-1-carboxylate anion (IQC−) via the N and one O atom, and to one Cl− anion. The environment of the Cu atom is approximately square pyramidal, with the apical position occupied by an N atom of neocuproine. In molecule A, the Cu atom is 0.301 (1) Å above the basal plane; this distance is 0.316 (1) Å in molecule B. The crystal packing is characterized by several hydrogen bonds. 相似文献
19.
Krishnan Ravikumar Balasubramanian Sridhar 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(8):o478-o482
Moxifloxacin, a novel fluoroquinolone with a broad spectrum of antibacterial activity, is available as the solvated monohydrochloride salt 7‐[(S,S)‐2‐aza‐8‐azoniabicyclo[4.3.0]non‐8‐yl]‐1‐cyclopropyl‐6‐fluoro‐8‐methoxy‐4‐oxo‐1,4‐dihydroquinoline‐3‐carboxylic acid chloride–water–methanol (2/1/1), C21H25FN3O4+·Cl−·0.5H2O·0.5CH3OH. The asymmetric unit contains two cations, two chloride ions, a molecule of water and one methanol molecule. The two cations adopt conformations that differ by an almost 180° rotation with respect to the piperidinopyrrolidine side chain. The cyclopropyl ring and the methoxy group are not coplanar with the quinoline ring system. The carboxylic acid function, the protonated terminal piperidyl N atom, the water molecule, the chloride ion and the methanol molecule participate in O—H⋯O, O—H⋯Cl, N—H⋯O and N—H⋯Cl hydrogen bonding, linking the molecules into extended two‐dimensional networks. 相似文献
20.
Ren‐Wang Jiang Dong‐Sheng Ming Paul P. H. But Thomas C. W. Mak 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(5):594-595
In the crystal structure of the title compound, 3,4,5‐trihydroxybenzoic acid monohydrate, C7H6O5·H2O, the gallic acid molecule has an intramolecular hydrogen bond involving a pair of hydroxyl groups, and it is also linked to a water molecule by a three‐centre (bifurcated) OW—H?O hydrogen bond. The packing of the molecules is stabilized by intermolecular O—H?O and C—H?O hydrogen bonds. 相似文献