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1.
Muharrem Diner Namk
zdemir Ahmet etin Ahmet Cansz Orhan Büyükgüngr 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(11):o665-o667
The title compound, C14H9N5S, has been synthesized and characterized both spectroscopically and structurally. The triazolo–thiadiazole system, the pyridine ring and the phenyl ring are all planar. The plane of the triazolo–thiadiazole system forms dihedral angles of 1.53 (13) and 7.55 (12)° with the planes of the pyridine and phenyl rings, respectively. In the molecule, there are two intramolecular interactions of types C—H⋯N and C—H⋯S. Intermolecular C—H⋯N interactions involving a phenyl CH group and a triazole N atom lead to the formation of a one‐dimensional chain. In the crystal structure, two types of π–π interactions affect the packing of the molecules. In addition, there are intermolecular non‐bonded S⋯N contacts of 2.870 (2) Å, which may cause steric hindrance. 相似文献
2.
Zao‐Zao Qiu Xin‐Ping Hui Peng‐Fei Xu 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(8):o475-o476
The structure of the title compound, C22H24N2O9S2, is described. This compound consists of a sugar ring and a heterocyclic base linked unusually by an S atom. The sugar is in a 4C1 chair conformation and forms dihedral angles of 49.54 (4) and 33.42 (5)° with the thiadiazole and phenyl rings, respectively. The S atom occupies an equatorial position of the sugar ring and lies 1.807 (2) Å out of the corresponding mean plane. 相似文献
3.
Viktor Kettmann Jan Svtlík 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(7):o423-o424
The X‐ray structure analysis of the unexpected product of the reaction between 4‐(4‐methylphenyl)but‐3‐en‐2‐one and aminoguanidine revealed the title compound, C12H17N4+·C2H3O2?·0.5C3H6O, consisting of a protonated amidine moiety joined to a substituted pyrazoline ring at the N1 atom. The amidine group is protonated and the positive charge is delocalized over the three C—N bonds in a similar manner to that found in guanidinium salts. The amidinium moiety of the cation is linked to the acetate anions through four N—H?O hydrogen bonds, with N?O distances of 2.749 (4), 2.848 (4), 2.904 (4) and 2.911 (4) Å. The pyrazoline ring adopts a flattened envelope conformation and the substituted phenyl ring is oriented perpendicular to the attached heterocycle. The acetone solvate molecule lies across a twofold rotation axis. 相似文献
4.
Fengli Bei Fangfang Jian Xujie Yang Lude Lu Xin Wang S. Shanmuga Sundara Raj Hoong‐Kun Fun 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(6):718-719
The title compound, C20H14N4, lies about an inversion centre and the benzimidazole moiety and the phenyl ring are twisted by 30.9 (1)°. The benzimidazole moiety is completely planar, with a maximum deviation of 0.009 (2) Å. Intermolecular N—H?N hydrogen bonds give rise to a layered structure, with the layers stacked by van der Waals interactions. 相似文献
5.
T. Ravishankar K. Chinnakali N. Arumugam P. C. Srinivasan Anwar Usman Hoong‐Kun Fun 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(3):o137-o140
In the title compound, C24H20Br2N2O4S, the indole ring system is planar and the S atom has a distorted tetrahedral configuration. The sulfonyl‐bound phenyl ring is orthogonal to the indole ring system and the conformation of the phenylsulfonyl substituent with respect to the indole moiety is influenced by intramolecular C—H⃛O hydrogen bonds involving the two sulfonyl O atoms. The mean plane through the acetylamido group makes a dihedral angle of 57.0 (1)° with the phenyl ring of the benzyl moiety. In the crystal, glide‐related molecules are linked together by N—H⃛O hydrogen bonds and C—H⃛π interactions to form molecular chains, which extend through the crystal. Inversion‐related chains are interlinked by C—H⃛π interactions to form molecular layers parallel to the bc plane. These layers are interconnected through π–π interactions involving the five‐ and six‐membered rings of the indole moiety. 相似文献
6.
Umesh Prasad Singh Mini Thomas T. P. Seshadri Santanu Bhattacharya 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(12):1482-1483
The title molecule, C15H23N3O5S, was prepared as a synthetic precursor to 4‐methylthiazole‐based DNA minor groove binders which would bear chiral amino acids in the sequence. The crystallographic evidence presented herein shows that the aromatic amide NH group preceding the thiazole ring points away from the direction of sulfur. The molecule is biplanar, with the dihedral angle between the N‐terminus peptide moiety and the thiazole‐containing plane being 49.7 (5)°, with a bend at the Cα carbon. 相似文献
7.
R. Sankaranarayanan D. Velmurugan S. Shanmuga Sundara Raj Hoong‐Kun Fun 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(6):726-727
In the title compound, C29H30N6O, the naphthyridine moiety is planar with a dihedral angle between the fused rings of 1.9 (1)°. The phenol ring is nearly coplanar, while the diethylaminophenyl substituent is orthogonal to the central naphthyridine ring and the pyrrolidine ring makes an angle of 11.2 (1)° with it. The O atom of the hydroxy substituent is coplanar with the phenyl ring to which it is attached. The molecular structure is stabilized by a C—H?N‐type intramolecular hydrogen bond and the packing is stabilized by intermolecular C—H?π, O—H?N and N—H?O hydrogen bonds. 相似文献
8.
Dubravka Matkovi‐alogovi Zora Popovi Vesna Trali‐Kulenovi Livio Racan Grace Karminski‐Zamola 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(4):o190-o191
The title compound, C8H8N3S+·Cl−·2H2O, has been synthesized and characterized both spectroscopically and structurally. The structure consists of 1,3‐benzothiazole‐6‐carboxamidinium cations, chloride anions and water molecules, all interconnected by hydrogen bonds into a three‐dimensional network. The 1,3‐benzothiazole moiety is inclined to the 6‐amidine group by 36.71 (9)°. 相似文献
9.
B. Sridhar K. Ravikumar Y. S. Sadanandam 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(12):o687-o690
The title compound, C22H19N3O2S, crystallizes in two polymorphic forms having the same space group, viz. P, with Z′ = 2 and Z′ = 1. In both polymorphs, the planar thiazole ring is fused cis with the dihydropyrimidine ring, the carbamoyl group is in an extended conformation with an anticlinal orientation with respect to the pyrimidine ring, and the phenyl ring is attached to the pyrimidine ring approximately at a right angle. The two polymorphs have different interplanar angles between the phenyl and thiazole rings. The molecules are linked by N—H⋯O and C—H⋯O hydrogen bonds. 相似文献
10.
Sylvain Berns Martha I. Berros Cecilia Rodríguez de Barbarín Francisco Snchez‐Viesca 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(3):o151-o153
In the title compounds, 2‐amino‐4‐(2‐chloro‐4,5‐dimethoxyphenyl)‐1,3‐thiazole, C11H11ClN2O2S, (I), and 4‐(2‐chloro‐4,5‐dimethoxyphenyl)‐2‐methyl‐1,3‐thiazole, C12H12ClNO2S, (II), the dihedral angles between the thiazole moiety and the chloroaryl group are 51.61 (10) and 8.44 (14)°, respectively. This difference is a consequence of intermolecular hydrogen bonds forcing the stabilization of a twisted rotamer in (I). Substitution of the amino function by a methyl group precludes these contacts, giving a flat rotamer in (II). 相似文献
11.
Masood Parvez Sumaira Umbreen Farzana Latif Ansari 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(6):o298-o301
In the structures of 2‐(4‐chlorophenyl)‐4‐(2‐hydroxyphenyl)‐2,3‐dihydro‐1,5‐benzothiazepine, C21H16ClNOS, 4‐(2‐hydroxyphenyl)‐2‐(4‐tolyl)‐2,3‐dihydro‐1,5‐benzothiazepine, C22H19NOS, and 4‐(2‐hydroxyphenyl)‐2‐(3‐methoxyphenyl)‐2,3‐dihydro‐1,5‐benzothiazepine, C22H19NO2S, the central seven‐membered heterocyclic rings adopt twist‐boat conformations in which the N atoms are involved in strong intramolecular hydrogen bonds with the hydroxyl H atoms, resulting in six‐membered rings. 相似文献
12.
Susim Maiti Monika Mukherjee Bidisha Nandi Madeleine Helliwell Nitya G. Kundu 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(8):992-994
The title compound, C26H21NO2S2, which consists of a benzothiazole skeleton with α‐naphthylvinyl and tosyl groups at positions 2 and 3, respectively, was prepared by palladium–copper‐catalyzed heteroannulation. The E configuration of the molecule about the vinyl C=C bond is established by the benzothiazole–naphthyl C—C—C—C torsion angle of 177.5 (4)°. The five‐membered heterocyclic ring adopts an envelope conformation with the Csp3 atom 0.380 (6) Å from the C2NS plane. The two S—C [1.751 (4) and 1.838 (4) Å] and two N—C [1.426 (5) and 1.482 (5) Å] bond lengths in the thiazole ring differ significantly. 相似文献
13.
Paul D. Robinson Hisham G. Lutfi Yuqing Hou Cal Y. Meyers 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(11):1380-1382
Treatment of 9‐lithiated fluorene with pivaloyl chloride provided ap‐9‐pivaloylfluorene, (1), the major product, and a minor product ultimately identified as the title compound, C23H26O2, (2). The latter was also formed directly, but slowly, from 9‐lithiated‐(1) treated with pivaloyl chloride. Although (1) exists exclusively as its less sterically restricted ap rotamer, its sp2‐hybridized anion sterically impedes reaction at the 9‐position from either face. While 9‐lithiated‐(1) is exclusively, but slowly, 9‐methylated with methyl iodide, reaction with pivaloyl chloride, also slow, leads only to the O‐acylated product, (2). The protons of the tert‐butyl‐C=C moiety approach a proton on the fluorene ring to well within the sum of their van der Waals radii, resulting in significant molecular compression, strain and distortion. For example, distortion in the moiety C=C(O)(C) is exhibited by the enlargement of C=C—C angle to 130.6 (2)° at the expense of the corresponding `equivalent' C=C—O angle, which is compressed to 116.46 (19)°. 相似文献
14.
K. Sethu Sankar S. Kannadasan D. Velmurugan P. C. Srinivasan S. Shanmuga Sundara Raj H.‐K. Fun 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(5):o277-o279
The title compound, C28H27N3O4S, crystallizes in the centrosymmetric space group P21/n, with one molecule in the asymmetric unit. In the indole ring, the dihedral angle between the fused rings is 3.6 (1)°. The phenyl ring of the sulfonyl substituent makes a dihedral angle of 79.2 (1)° with the best plane of the indole moiety. The phenyl ring of the dimethylaminophenyl group is orthogonal to the phenyl ring of the phenylsulfonyl group. The dihedral angle formed by the weighted least‐squares planes through the pyrrole ring and the phenyl ring of the dimethylaminophenyl group is 7.8 (1)°. The molecular structure is stabilized by C—H?O and C—H?N interactions. 相似文献
15.
Allison M. Mills Martin Lutz Gino P. F. Van Strijdonck Paul C. J. Kamer Piet W. N. M. Van Leeuwen Anthony L. Spek 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(12):m583-m585
The palladium(II) centre in the title compound, [PdCl2(C21H18N2OS)], is coordinated to the pyridyl N atom and to the thiazolidinone S atom of the 5‐benzyl‐3‐phenyl‐2‐(2‐pyridyl)thiazolidin‐4‐one ligand, resulting in a five‐membered chelate ring. Two cis‐chloro ligands complete the square‐planar coordination environment of the metal. Although the geometry at the Pd centre is essentially planar, the N—Pd—S bite angle of 85.20 (8)° causes deviations in the cis angles from the ideal value of 90°. Opposite enantiomers form one‐dimensional chains in the cell via a short S?O intermolecular interaction. 相似文献
16.
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
17.
Abdurrahman engül Nevzat Karaday 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(8):o539-o541
The title compound, C27H27N5O3·H2O, is built up from pyrazolinone, phenyl and acetophenone oxime moieties. The 2‐phenyl substituent is nearly perpendicular to the pyrazolinone ring, with a dihedral angle of 87.66 (1)°. The acetophenone oxime moieties are twisted out of the pyrazolinone‐ring plane by 47.04 (1)°. The molecules in the crystal pack in an antiparallel fashion and are held together by hydrogen‐bonded water molecules and intermolecular O—H⋯O and O—H⋯N hydrogen bonds. 相似文献
18.
Bin Li Hai‐Bin Song Chi‐Tung Hsu Ke‐Liang Zhang Chao Wu Hua‐Zheng Yang 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(2):o114-o117
The molecular structures of 2‐[4‐chloro‐2‐fluoro‐5‐(prop‐2‐ynyloxy)phenyl]‐1,3,4,5,6,7‐hexahydroisoindole‐1,3‐dione, C17H13ClFNO3, (I), and the isomeric compound 2‐[4‐chloro‐2‐fluoro‐5‐(prop‐2‐ynyloxy)phenyl]‐cis‐1,3,3a,4,7,7a‐hexahydroisoindole‐1,3‐dione, (II), are, as anticipated, significantly different in their conformations and in the distances between the farthest two atoms. The six‐membered ring of the 1,3,4,5,6,7‐hexahydroisoindole‐1,3‐dione moiety in (I) adopts a half‐chair conformation. The dihedral angle between the five‐membered dione ring of (I) and the benzene ring is 50.96 (7)°. The six‐membered ring of the cis‐1,3,3a,4,7,7a‐hexahydroisoindole‐1,3‐dione moiety in (II) adopts a boat conformation. The dihedral angle in (II) between the five‐membered dione ring and the benzene ring is 61.03 (13)°. In the crystal structures, the molecules are linked by C—H⋯O hydrogen bonds and weak π–π interactions. Compound (I) is a much more potent herbicide than (II). The Cl⋯H distances between the farthest two atoms in (I) and (II) are 11.37 and 9.97 Å, respectively. 相似文献
19.
Jacek Zaleski Grzegorz Spaleniak Janusz B. Kyzio 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(9):o627-o629
The geometries of the thiazole ring and the nitramino groups in N‐(3H‐thiazol‐2‐ylidene)nitramine, C3H3N3O2S, (I), and N‐methyl‐N‐(thiazol‐2‐yl)nitramine, C4H5N3O2S, (II), are very similar. The nitramine group in (II) is planar and twisted along the C—N bond with respect to the thiazole ring. In both structures, the asymmetric unit includes two practically equal molecules. In (I), the molecules are arranged in layers connected to each other by N—H⋯N and much weaker C—H⋯O hydrogen bonds. In the crystal structure of (II), the molecules are arranged in layers bound to each other by both weak C—H⋯O hydrogen bonds and S⋯O dipolar interactions. 相似文献
20.
Renata Toplak Nina Lah Julija Volmajer Ivan Leban Alenka Majcen Le Marchal 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(9):o502-o505
The reaction of different substituted α‐cyanooxiranes with thiourea resulted in the formation of the 2‐aminothiazolinone derivative 2‐amino‐5‐(2,5‐dimethoxyphenyl)‐1,3‐thiazol‐4(5H)‐one, C11H12N2O3S, (I), and the 2‐aminothiazole derivative ethyl 2‐amino‐5‐(2,5‐dimethoxyphenyl)‐1,3‐thiazole‐4‐carboxylate, C14H16N2O4S, (II). The geometries of the two crystallographically independent molecules in (II) are nearly identical but mirror related. The crystal structures of both compounds contain two types of intermolecular hydrogen bonds. 相似文献