共查询到20条相似文献,搜索用时 15 毫秒
1.
Daniel Vega Daniel Fernndez Javier A. Ellena 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(9):1092-1094
The title compound, raloxifene hydrochloride, C28H28NO4S+·Cl?, belongs to the benzothiophene class of antiosteoporotic drugs. In the molecular cation, the 2‐phenol ring sustains a dihedral angle of 45.3 (1)° relative to the benzo[b]thiophene system. The benzo[b]thiophene and phenyl ring planes are twisted with respect to the carbonyl plane, with the smallest twist component occurring between the phenyl and carbonyl planes. The N atom bears the positive charge in the molecular cation and the piperidine ring adopts an almost perfect chair conformation. The Cl? anion is involved in the formation of N—H?Cl and O—H?Cl intermolecular hydrogen bonds, which lead to the formation of a layer of molecular cations. 相似文献
2.
T. S. Basu Baul S. Dhar E. R. T. Tiekink 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(10):1280-1281
The title compound, C14H12N2O4, shows an E conformation about the diazenyl N atoms. The crystal structure features layers of molecules with the primary connection between the layers afforded by carboxylic acid dimer motifs; no evidence for extensive π–π stacking between the layers was found. 相似文献
3.
Miroslav Bo
a Duan Valigura Ingrid Svoboda Hartmut Fuess Wolfgang Linert 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(7):838-839
The title compound, C19H14N5+·ClO4?·H2O, contains planar C19H14N5+ cations, perchlorate anions and water molecules. The two closest parallel cations (plane‐to‐plane distance of 3.41 Å), together with two neighbouring perchlorate anions and two water molecules, form an electrically neutral quasi‐dimeric unit. Two acidic H atoms of the cation, both H atoms of the water molecule, the N atoms of the imidazole rings and three of the four O atoms of the perchlorate anion are involved in the hydrogen‐bonding network within the dimeric unit. The remaining third acidic H atom of the imidazole rings and the water molecules complete a two‐dimensional network of hydrogen bonds, thus forming puckered layers of dimers. The angle between the planes of two neighbouring dimeric units in the same layer is 33.25 (3)°. 相似文献
4.
Mohamed El Kodadi Abdelkrim Ramdani Malek Fouad Driss Eddike Monique Tillard Claude Belin 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(12):o735-o737
The crystal structure of the title compound, C18H23N5O·H2O, shows molecules containing a phenol group linked perpendicularly to a roughly planar fragment comprising two pyrazole rings. Molecules are stacked perpendicular to the [101] direction, with their phenol groups disposed alternately. The molecular packing in the crystal is stabilized by hydrogen bonding involving water molecules. 相似文献
5.
Guillaume Journot Reinhard Neier Helen Stoeckli‐Evans 《Acta Crystallographica. Section C, Structural Chemistry》2012,68(3):o119-o122
In the title compounds, C11H18N2, (II), and C13H20N2O, (III), the pyrrolidine rings have twist conformations. Compound (II) crystallizes with two independent molecules (A and B) in the asymmetric unit. The mean planes of the pyrrole and pyrrolidine rings are inclined to one another by 89.99 (11) and 89.35 (10)° in molecules A and B, respectively. In (III), the amide derivative of (II), the same dihedral angle is much smaller, at only 13.42 (10)°. In the crystal structure of (II), the individual molecules are linked via N—H...N hydrogen bonds to form inversion dimers, each with an R22(12) graph‐set motif. In the crystal structure of (III), the molecules are linked via N—H...O hydrogen bonds to form inversion dimers with an R22(16) graph‐set motif. 相似文献
6.
Caroline Charlier Bernadette Norberg Laurence Goossens Jean‐Pierre Hnichart Franois Durant 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(9):o648-o652
Three related compounds containing a pyrazole moiety with vicinal phenyl rings featuring a methylsulfonyl substituent are described, namely 3‐methyl‐1‐[4‐(methylsulfonyl)phenyl]‐5‐phenyl‐1H‐pyrazole, C17H16N2O2S, ethyl 1‐[4‐(methylsulfonyl)phenyl]‐5‐phenyl‐1H‐pyrazole‐3‐carboxylate, C19H18N2O4S, and 1‐[4‐(methylsulfonyl)phenyl]‐3‐[3‐(morpholino)phenoxymethyl]‐5‐phenyl‐1H‐pyrazole, C27H27N3O4S. The design of these compounds was based on celecoxib, a selective cyclooxygenase‐2 (COX‐2) inhibitor, in order to study the influence of various substituents on COX‐2 and 5‐lipoxygenase (5‐LOX) inhibition. 相似文献
7.
Hoong‐Kun Fun R. Sankaranarayanan D. Velmurugan S. Shanmuga Sundara Raj G. Babu P. T. Perumal 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(4):475-476
In the title compound, C26H22N2O2S, the tetrahydropyridine ring has a conformation intermediate between half‐chair and sofa. The tetrahydroquinoline mean plane makes a dihedral angle of 73.3 (1)° with the cyclopentene ring, which adopts an envelope conformation, and an angle of 45.45 (4)° with the indole best plane. The dihedral angle between the benzene and pyrrole rings is 2.6 (1)°. The orientations of the phenyl ring on the sulfonyl group and of the indole are governed by weak C—H?O interactions. The packing of the molecule in the solid state is stabilized by C—H?O and C—H?N hydrogen bonds. 相似文献
8.
Viktor Kettmann Jan Svtlík Jií Kubita 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(6):o431-o433
In the title compound, C16H18N6O, an N‐carbonylimidazole derivative of pyrazoline‐1‐carboximidamide, the π‐electron density of the N atom in the 1‐position on the pyrazoline ring is delocalized through the amidine moiety and the adjacent carbonyl group. The imidazole ring, though coplanar with the rest of the molecule, is deconjugated. The pyrazoline ring adopts a flat‐envelope conformation, having the substituted phenyl ring oriented perpendicular to the mean plane of the heterocycle. Both of the two potential hydrogen‐bond donors are involved in intramolecular hydrogen‐bonding interactions. 相似文献
9.
Hang‐Ju Zhao Jian‐Ping Ma Qi‐Kui Liu Yu‐Bin Dong 《Acta Crystallographica. Section C, Structural Chemistry》2013,69(7):716-720
A new 1,3,4‐oxadiazole‐containing bispyridyl ligand, namely 5‐(pyridin‐4‐yl)‐3‐[2‐(pyridin‐4‐yl)ethyl]‐1,3,4‐oxadiazole‐2(3H)‐thione (L), has been used to create the novel complexes tetranitratobis{μ‐5‐(pyridin‐4‐yl)‐3‐[2‐(pyridin‐4‐yl)ethyl]‐1,3,4‐oxadiazole‐2(3H)‐thione}zinc(II), [Zn2(NO3)4(C14H12N4OS)2], (I), and catena‐poly[[[dinitratocopper(II)]‐bis{μ‐5‐(pyridin‐4‐yl)‐3‐[2‐(pyridin‐4‐yl)ethyl]‐1,3,4‐oxadiazole‐2(3H)‐thione}] nitrate acetonitrile sesquisolvate dichloromethane sesquisolvate], {[Cu(NO3)(C14H12N4OS)2]NO3·1.5CH3CN·1.5CH2Cl2}n, (II). Compound (I) presents a distorted rectangular centrosymmetric Zn2L2 ring (dimensions 9.56 × 7.06 Å), where each ZnII centre lies in a {ZnN2O4} coordination environment. These binuclear zinc metallocycles are linked into a two‐dimensional network through nonclassical C—H...O hydrogen bonds. The resulting sheets lie parallel to the ac plane. Compound (II), which crystallizes as a nonmerohedral twin, is a coordination polymer with double chains of CuII centres linked by bridging L ligands, propagating parallel to the crystallographic a axis. The CuII centres adopt a distorted square‐pyramidal CuN4O coordination environment with apical O atoms. The chains in (II) are interlinked via two kinds of π–π stacking interactions along [01]. In addition, the structure of (II) contains channels parallel to the crystallographic a direction. The guest components in these channels consist of dichloromethane and acetonitrile solvent molecules and uncoordinated nitrate anions. 相似文献
10.
Bi‐Yun Su Jia‐Xiang Wang Xiang Liu Qian‐Ding Li 《Acta Crystallographica. Section C, Structural Chemistry》2013,69(5):522-525
The title isomers, namely 3‐chloro‐N‐[1‐(1H‐pyrrol‐2‐yl)ethylidene]aniline, (I), and 4‐chloro‐N‐[1‐(1H‐pyrrol‐2‐yl)ethylidene]aniline, (II), both C12H11ClN2, differ in the position of the chlorine substitution. Both compounds have the basic iminopyrrole structure, which shows a planar backbone with similar features. The dihedral angle formed by the planes of the pyrrole and benzene rings is 75.65 (7)° for (I) and 86.56 (8)° for (II). The H atom bound to the pyrrole N atom is positionally disordered and partial protonation occurs at the imino N atom in (I), while this phenomenon is absent from the structure of (II). Packing interactions for both compounds include intermolecular N—H...N hydrogen bonds and C—H...π interactions, forming centrosymmetric dimers for both (I) and (II). 相似文献
11.
Irina O. Zhuravel' Sergiy M. Kovalenko Alexandre V. Ivachtchenko Valentin P. Chernykh Pavlo E. Shinkarenko 《Journal of heterocyclic chemistry》2004,41(4):517-524
An efficient two‐step synthesis of novel 3‐(5‐amino‐[1,3,4]thiadiazol‐2‐yl)‐2H‐pyrano[2,3‐c]pyridine‐2‐ones was developed. In the first step, a new 2H‐pyrano[2,3‐c]pyridine‐3‐carboxamide 5 was prepared by Knoevenagel condensation of pyridoxal hydrochloride with cyanoacetamide. In the second step, the reaction of carboxamide 5 with a series of N4‐substituted thiosemicarbazides yielded a library of 35 dis crete compounds 8 {1–35} in high yields. The intermolecular recyclization mechanism leading to these products is discussed. 相似文献
12.
Vijayakumar N. Sonar Sean Parkin Peter A. Crooks 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(2):o78-o80
(Z)‐3‐(1H‐Indol‐3‐yl)‐2‐(3‐thienyl)acrylonitrile, C15H10N2S, (I), and (Z)‐3‐[1‐(4‐tert‐butylbenzyl)‐1H‐indol‐3‐yl]‐2‐(3‐thienyl)acrylonitrile, C26H24N2S, (II), were prepared by base‐catalyzed reactions of the corresponding indole‐3‐carboxaldehyde with thiophene‐3‐acetonitrile. 1H/13C NMR spectral data and X‐ray crystal structures of compounds (I) and (II) are presented. The olefinic bond connecting the indole and thiophene moieties has Z geometry in both cases, and the molecules crystallize in space groups P21/c and C2/c for (I) and (II), respectively. Slight thienyl ring‐flip disorder (ca 5.6%) was observed and modeled for (I). 相似文献
13.
Sankar Prasad Dey Dilip Kumar Dey Asok Kumar Mallik Lutz Dahlenburg 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(6):o321-o322
The title compound, 2‐hydroxyphenyl 5‐(pyrrol‐2‐yl)‐3H‐pyrrolizin‐6‐yl ketone, C18H14N2O2, was isolated from the base‐catalyzed 1:2 condensation of 2‐hydroxyacetophenone with pyrrole‐2‐carbaldehyde. The pyrrole N—H and hydroxybenzoyl O—H groups are hydrogen bonded to the benzoyl O atom. The allylic C=C double bond of the 3H‐pyrrolizine system is located between ring positions 1 and 2, the C atom at position 3 (adjacent to the N atom) being single bonded. 相似文献
14.
Isuru R. Kumarasinghe Victor J. Hruby Gary S. Nichol 《Acta Crystallographica. Section C, Structural Chemistry》2009,65(4):o163-o166
The synthesis of 3‐[5‐(4‐chlorophenyl)‐1‐(4‐methoxyphenyl)‐1H‐pyrazol‐3‐yl]propionic acid, C19H17ClN2O3, (I), and its corresponding methyl ester, methyl 3‐[5‐(4‐chlorophenyl)‐1‐(4‐methoxyphenyl)‐1H‐pyrazol‐3‐yl]propionate, C20H19ClN2O3, (II), is regiospecific. However, correct identification of the regioisomer formed by spectroscopic techniques is not trivial and single‐crystal X‐ray analysis provided the only means of unambiguous structure determination. Compound (I) crystallizes with Z′ = 2. The propionic acid groups of the two crystallographically unique molecules form a hydrogen‐bonded dimer, as is typical of carboxylic acid groups in the solid state. Conformational differences between the methoxybenzene and pyrazole rings give rise to two unique molecules. The structure of (II) features just one molecule in the asymmetric unit and the crystal packing makes greater use than (I) of weak C—H...A interactions, despite the lack of any functional groups for classical hydrogen bonding. 相似文献
15.
Giuseppe Bruno Francesco Nicol Archimede Rotondo Francesco Foti Francesco Risitano Giovanni Grassi Cristina Bilardo 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(4):493-494
The crystal structure of the title compound, C17H10O3, is the first example of a furocoumarin containing three fused rings. The tricyclic furocoumarin fragment is perfectly planar. The phenyl substituent forms a dihedral angle of 39.52 (8)° with the plane of the tricyclic system. The crystal packing involves centrosymmetric dimers interconnected by strong π‐interactions between their furo[3,2‐c]coumarin fragments [at distances of 3.42 (4) Å]. 相似文献
16.
Alexander J. Blake Peter Hubberstey Alexander D. Mackrell Claire Wilson 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(6):o293-o297
The trans–trans conformations adopted by the derivatized bis(bidentate) chelating N4‐donor ligand 3,6‐bis(pyrazol‐1‐yl)‐4‐[2‐(4‐thiamorpholino)ethanesulfanyl]pyridazine, C16H19N7S2, and an intermediate in its formation, 3,6‐dichloro‐4‐[2‐(4‐thiamorpholino)ethanesulfanyl]pyridazine, C10H13Cl2N3S2, contrast with the cis–cis conformation found previously for 3,6‐bis(thiophen‐2‐yl)pyridazine [Ackers, Blake, Hill & Hubberstey (2002). Acta Cryst. C 58 , o640–o641], which places all four heteroatoms on the same side of the molecule. 相似文献
17.
Kamlakar Avasthi Diwan S. Rawat Sanjay Sarkhel Prakas R. Maulik 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(6):o325-o327
The title compound, 6‐methylsulfanyl‐1‐(3‐phenylpropyl)‐4,5‐dihydro‐1H‐pyrazolo[3,4‐d]pyrimidin‐4‐one, C15H16N4OS, crystallizes in space group Pbca, with two molecules of similar structure in the asymmetric unit. The molecular structure shows the absence of intramolecular stacking in the crystalline state, as indicated by earlier 1H NMR analysis in solution. In addition, the crystal packing reveals the formation of a layered structure, due mainly to intermolecular N—H?O=C hydrogen bonding and arene–arene interactions. 相似文献
18.
Yuekun Zhao Madeleine Helliwell John A. Joule 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(6):714-715
Vilsmeier formylation of trans‐1‐(4‐methylphenylsulfonyl)‐2,5‐bis(pyrrol‐2‐yl)pyrrolidine leads to cleavage of the central ring then a reclosure resulting in the formation of trans‐N‐[2‐formyl‐4‐(5‐formylpyrrol‐2‐yl)‐4,5,6,7‐tetrahydroindol‐7‐yl]toluenesulfonamide, C21H21N3O4S. 相似文献
19.
Xiang Zhou Xiao‐Bing Wang Ling‐Yi Kong 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(2):o58-o61
In the title compound, C23H26N2O4·H2O, the benzopyran ring system is planar. The piperazine ring adopts an almost perfect chair conformation, and the methoxy group is coplanar with its parent benzene ring. Hydrogen bonds link two water molecules and two piperazine molecules into tetrameric units. The adjacent benzopyran moieties within these units also interact viaπ–π stacking interactions, and a sheet is formed by the propagation of these interactions. The bioassay results have shown α1‐adrenoceptor antagonistic activity through in vitro animal experiments. 相似文献
20.
Viktor Kettmann Jan Lokaj Jozef Koíek Josef Pikryl Vladimír Mach
ek 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(2):o143-o145
The molecule of the title compound, C17H17N5O2S, consists of three π systems, viz. two aromatic rings and the triazene moiety, which are mutually deconjugated although coplanar. The n‐butyl chain is roughly perpendicular to the molecular plane, with the terminal methylene and methyl groups disordered between two equally populated positions. The molecules in the crystal associate in an antiparallel fashion, forming dimers across the centre of symmetry, the principal intradimer interaction being stacking of the π‐electron portions of the molecules. 相似文献