共查询到20条相似文献,搜索用时 31 毫秒
1.
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
2.
Janet M. S. Skakle James L. Wardell John N. Low Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(6):742-746
N,N′‐Dithiodiphthalimide, C16H8N2O4S2, crystallizes from ethyl acetate with two independent molecules in the asymmetric unit, in which the N—S—S—N torsion angles are ?83.59 (19) and 92.9 (2)°. The molecules are linked by C—H?O hydrogen bonds and aromatic π–π‐stacking interactions into a three‐dimensional framework. When crystallized from either dichloromethane or ethanol, solvates are formed in which the molecules of the title compound lie across twofold rotation axes in space group C2/c, with N—S—S—N torsion angles of 93.54 (7) and 96.14 (11)°. There are no hydrogen bonds in these solvates, but the molecules are linked by aromatic π–π‐stacking interactions into chains, between which there are continuous channels. Disordered solvent molecules occupy these channels, which account for ca 20% of the unit‐cell volume. 相似文献
3.
Krzysztof Ejsmont Andrzej A. Domaski Janusz B. Kyzio Jacek Zaleski 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(5):o368-o370
The crystal structure of the α isomer of trans‐4‐bromoazoxybenzene [systematic name: trans‐1‐(bromophenyl)‐2‐phenyldiazene 2‐oxide], C12H9BrN2O, has been determined by X‐ray diffraction. The geometries of the two molecules in the asymmetric unit are slightly different and are within ∼0.02 Å for bond lengths, ∼2° for angles and ∼3° for torsion angles. The azoxy bridges in both molecules have the typical geometry observed for trans‐azoxybenzenes. The crystal network contains two types of planar molecules arranged in columns. The torsion angles along the Ar—N bonds are only 7 (2)°, on either side of the azoxy group. 相似文献
4.
G. Y. S. K. Swamy K. Ravikumar B. Sridhar I. Mahender K. V. N. S. Srinivas 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(8):o495-o497
The title compound [systematic name: 5‐hydroxy‐2‐(3‐hydroxy‐4,5‐dimethoxyphenyl)‐3,6,7‐trimethoxy‐4H‐chromen‐4‐one], C20H20O9, was isolated from the seeds of Cleom viscosa Linn. Two independent molecules (A and B) are present in the asymmetric unit with almost similar conformations. The dihedral angles between the fused chromene ring system and the benzene ring bonded to it in molecules A and B are 4.2 (1) and 12.7 (1)°, respectively. The hydroxy O atoms are involved in intramolecular hydrogen bonding. The molecules are linked by C—H⋯O and O—H⋯O interactions into chains of edge‐fused R33(22) rings. Aromatic π–π and weak C—H⋯π(arene) interactions are also observed. 相似文献
5.
Cecilia Rodríguez de Barbarín Sylvain Berns Francisco Snchez‐Viesca Martha Berros 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(7):o360-o362
In the structure of the title compound, C10H8BrNS, the dihedral angles between the planes of the thiazole and aryl rings, viz. 4.2 (6) and 7.5 (6)° for the two independent molecules, are consistent with insignificant molecular perturbation by the weak intermolecular contacts. The molecules are close to being related by a non‐crystallographic inversion centre, with C—H⃛π and π–π intermolecular interactions observed. 相似文献
6.
Gordana Pavlovi Ana Dunja Mance Kreimir Jakop
i 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(5):604-606
The title compound, C11H8N2O3S, crystallizes with two crystallographically independent molecules, which are conformationally almost identical, per asymmetric unit. The dihedral angles between the phenyl and 2‐thiofuramide planes are 46.3 (1) and 47.0 (1)° for the first and second molecule, respectively. Strong intramolecular N—H?O hydrogen bonds [N?O 2.664 (2) and 2.661 (2) Å] dictate an anti conformation of the C=S groups in relation to the furan‐O atoms. 相似文献
7.
Pawe Wagner Maciej Kubicki 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(2):o91-o92
The molecules of the title compound, C12H6N2S4, lie on centres of symmetry. The thiophene and thiazole rings are almost planar and their planes make a dihedral angle of 1.68 (8)°. In the crystal structure, there is a relatively short intermolecular S⋯S contact distance of 3.5786 (9) Å. 相似文献
8.
Frank Seela Simone Budow Henning Eickmeier Hans Reuter 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(1):o54-o57
The title compound, 4‐amino‐1‐(2‐deoxy‐β‐d ‐erythropentofuranosyl)‐5‐(prop‐1‐ynyl)pyrimidin‐2(1H)‐one, C12H15N3O4, shows two conformations in the crystalline state which differ mainly in the glycosylic bond torsion angle and the sugar pucker. Both molecules exhibit an anti glycosylic bond conformation, with torsion angles χ = −135.0 (2) and −156.4 (2)° for molecules 1 and 2, respectively. The sugar moieties show a twisted C2′‐endo sugar pucker (S‐type), with P = 173.3 and 192.5° for molecules 1 and 2, respectively. The crystal structure is characterized by a three‐dimensional network that is stabilized by several intermolecular hydrogen bonds between the two conformers. 相似文献
9.
Tian‐Zhu Zhang Chun‐Yan Wei Guo‐Hai Xu Se‐Won Park 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(2):o86-o88
The title compound, daphnoretin, C19H12O7, was isolated from the leaves of Stellera chamaejasme L. Two independent molecules are present in the asymmetric unit, with similar conformations. Each of the independent molecules is composed of two chromene systems connected by an ether bridge. The dihedral angles between the mean planes of the two chromene systems are 86.9 (2) and 81.9 (3)°. Molecules form chains via hydrogen bonds and adjacent chains are parallel to each other. 相似文献
10.
W. Mark Barnett Russell G. Baughman Paula M. Secondo Charles J. Hermansen 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(9):o565-o567
The crystal structures of the title compounds, alternatively called 2,2′‐(2,2′‐biimidazole‐1,1′‐diyl)diacetohydrazide monohydrate, C10H14N8O2·H2O, (I), and 3,3′‐(2,2′‐biimidazole‐1,1′‐diyl)dipropionohydrazide, C12H18N8O2, (II), respectively, have been determined. The molecules consist of half‐molecule asymmetric units related by a twofold rotation in (I) and by a center of inversion in (II). The imidazole rings of both molecules crystallize in a nearly coplanar fashion [dihedral angles of 5.91 (3) and 0.0 (1)° for (I) and (II), respectively]. Both planar hydrazinocarbonylalkyl substituents are essentially planar and assume the E orientation. 相似文献
11.
Alan Hazell Christine J. McKenzie Jimmi Nielsen 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(7):859-860
The title compound, C9H9NS3, crystallizes with two molecules in the asymmetric unit. In both molecules, the dithiane‐2‐thione rings adopt a symmetric half‐boat conformation with the C atom opposite the C—Sthione bond out of the plane. The pyridine ring is in an equatorial position and is twisted out of the plane of the half‐boat by 82.7 (2) and 84.5 (2)° in the two molecules, so that the N atom is trans to the axial C—H bond in both cases. 相似文献
12.
Alexander S. Lyakhov Andrey N. Vorobiov Pavel N. Gaponik Ludmila S. Ivashkevich Vadim E. Matulis Oleg A. Ivashkevich 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(12):o690-o693
In the molecules of 5‐amino‐1‐phenyltetrazole, C7H7N5, (I), and 5‐amino‐1‐(1‐naphthyl)tetrazole, C11H9N5, (II), the tetrazole rings and aryl fragments are not coplanar; corresponding dihedral angles are 50.58 (5) and 45.19 (7)° for the two independent molecules of (I), and 64.14 (5)° for (II). Intermolecular N—H⋯N hydrogen bonds between the amino groups and tetrazole N atoms are primarily responsible for formation of two‐dimensional networks extending parallel to the bc plane in both compounds. The presence of the amino group has a distinct effect on the geometry of the tetrazole rings in each case. 相似文献
13.
Muharrem Diner Namk
zdemir M. Emin Günay Bekir etinkaya Orhan Büyükgüngr 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(8):m373-m375
The title complex, [RhBr(C8H12)(C19H22N2O2)], has a distorted square‐planar geometry. There are two molecules, A and B, in the asymmetric unit. The Rh—C bond distance between the N‐heterocyclic ligand and the metal atom is 2.039 (2) Å in molecule A and 2.042 (2) Å in molecule B. The angle between the carbene heterocycle and the coordination plane is 87.56 (12)° in molecule A and 87.03 (11)° in molecule B. It is shown that the average Rh—C(COD) (COD is cyclooctadiene) distance is linearly dependent on the Rh—C(imidazolidine) distance in this type of compound. This can be ascribed to the steric hindrance produced by the packing. The crystal structure contains intramolecular C—H⋯O and intermolecular C—H⋯Br interactions. 相似文献
14.
R. Alan Howie Abdul Jabbar John R. Lewis Shaikh S. Nizami Craig F. Ritchie 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(9):o516-o519
The title compounds, C15H13NO4, (I), and C13H9NO, (II), are produced, along with the corresponding anilines, by the reduction of the appropriate o‐nitrobenzophenones. In (I), the planar benzisoxazole and phenol fragments are tilted relative to one another by a rotation of 53.02 (14)° about the bond joining them, and the molecules are linked into chains by phenol O—H...N and phenyl C—H...Ooxazole hydrogen bonds. The cell of (II) (space group I2/c) contains eight molecules in general positions, four more in the 2b sites, with twofold axial symmetry that induces a degree of disorder, and a further four as centrosymmetric pairs of complete molecules, each with an occupancy of one‐half. The relative tilt of the planar fragments varies slightly from one molecule to another but is much less than that in (I), ranging from 8.8 (8) to 12.58 (15)°. 相似文献
15.
Franois Brisse Mohamed Atfani Jean‐Yves Bergeron Francine Blanger‐Garipy Michel Armand 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(2):190-192
The title compounds of sulfur, C10H6N2O4S2, (I), and selenium, C10H6N2O4Se2, (II), are isomorphous. The crystallographically centrosymmetric molecules are planar. The bond distances and angles, except for those involving the S and Se atoms, are comparable. The molecules are disposed in layers parallel to the bc plane. The molecular axes differ by 75° for (I) and by 80° for (II) from one layer to the next. 相似文献
16.
Fabrizio Adani Enzo Montoneri Philip J. Squattrito 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(4):463-464
The title compound, C7H8FO6PS·H2O, contains both phosphonic and sulfonic acid functionalities. An extensive network of O—H?O hydrogen bonds is present in the crystal structure. The three acidic protons are associated with the phosphonate group. Two protons experience typical hydrogen‐bond contacts with the sulfonate‐O atoms, while the third has a longer covalent bond of 1.05 (3) Å to the phosphonate‐O atom and a short hydrogen‐bond contact of 1.38 (3) Å to the water O atom (all O—H?O angles are in the range 162–175°). The sulfonate group is positioned so that one S—O bond is nearly coplanar with the phenyl ring [torsion angle O—S—C—C ?8.6 (2)°]. The phosphonate group is oriented approximately perpendicular to the ring [torsion angle P—C—C—C 99.2 (2)°] with one P—O bond anti to the benzyl C—C bond. The molecules pack in layers in the b–c plane with the water molecules in between adjacent pairs of inverted layers. 相似文献
17.
Damon A. Parrish A. Alan Pinkerton 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(2):o80-o82
The title solvate of the steroid 17β‐estradiol (E2) with methanol and water, C18H24O2·0.67CH4O·0.33H2O, is the first E2 derivative to contain three crystallographically independent molecules in the asymmetric unit. The three steroid molecules, along with two methanol molecules and a water molecule, create a three‐dimensional hydrogen‐bonded system. Three‐sided columns are formed, with the estradiol molecules aligned lengthwise parallel to (101), and joined by solvent molecules at both hydrophilic ends. The three estradiol molecules differ slightly in their ring‐bowing angles, i.e. the angle between the mean plane of the A ring and that of the BCD ring; this angle ranges from 7.1 to 12.2°. 相似文献
18.
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
19.
Colm Crean John F. Gallagher Albert C. Pratt 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(1):o36-o38
The title complex, C17H9N5·C6H4S4, contains π‐deficient bis(dinitrile) and TTF molecules stacked alternately in columns along the a‐axis direction; the interplanar angle between the TTF molecule and the isoindolinyl C4N[C(CN)2]2 moiety is 1.21 (4)°. The N‐allyl moiety in the TCPI molecule is oriented at an angle of 87.10 (10)° with respect to the five‐membered C4N ring, and the four C[triple‐bond]N bond lengths range from 1.134 (3) to 1.142 (3) Å, with C—C[triple‐bond]N angles in the range 174.3 (3)–176.9 (2)°. In the TTF system, the S—C bond lengths are 1.726 (3)–1.740 (3) and 1.751 (2)–1.763 (2) Å for the external S—C(H) and internal S—C(S) bonds, respectively. 相似文献
20.
Cline Besnard Christian Kloc Theo Siegrist Christer Svensson Krystian Pluta 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(6):o377-o379
The molecules of the title compound, C26H15N3S, have a pentacyclic ring system which is almost planar, with the central ring in a flattened boat conformation. The folding angle between the two quinoline rings is 6.75 (7)°. The 14‐phenyl substituent is in a quasi‐axial conformation, while the 14‐cyano substituent is in a quasi‐equatorial conformation with respect to the thiopyran ring. The S⋯C—Cphenyl and S⋯C—CCN angles are 116.8 (2) and 129.3 (2)°, respectively. The plane of the phenyl group is nearly coplanar with the plane bisecting the dihedral angle of the pentacyclic ring system. 相似文献