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1.
Ilia A. Guzei Benjamin C. Gorske Helen E. Blackwell 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(5):o286-o288
The title compound, C10H8F5NO, crystallizes as a racemate with four symmetry‐independent molecules in the asymmetric unit. The four molecules form two hydrogen‐bonded pairs. Each pair is a building unit of an independent C(4) chain propagating parallel to the ab plane. 相似文献
2.
Sergey Belyakov Edgars Alksnis Velta Muravenko Edmunds Lukevics 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(1):o63-o64
The title compound, C14H11Cl3N4O2, consists of two planar fragments which are nearly perpendicular to one another. The crystal packing is controlled by intra‐ and intermolecular C—H·O hydrogen bonds, and Cl·phenyl‐ring‐centroid and weak stacking interactions. 相似文献
3.
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
4.
A. Jeyabharathi M. N. Ponnuswamy S. Nanjundan Hoong‐Kun Fun Suchada Chantrapromma Anwar Usman Ibrahim Abdul Razak 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(1):o26-o28
Chalcones (α,β‐unsaturated ketones) are effective antitumour agents. It has been proved that having halogen or methoxy groups substituted in various positions of the phenyl ring enhances the activity of chalcones many times. The title compounds, C21H20O5 and C19H15BrO3, respectively, were chosen for crystallographic study in order to determine their structures and conformations. In both compounds, the keto group is in the s‐cis conformation and is almost planar. There are weak intramolecular interactions in both structures. 相似文献
5.
Manfredo Hrner Julieta Saldanha de Oliveira Jairo Bordinhao Johannes Beck 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(12):m586-m587
In the centrosymmetric title complex, [Ni(C7H7N4O3)2(C5H5N)2], the coordination geometry about the Ni2+ ion is octahedral, with two deprotonated 1‐methyl‐3‐(p‐nitrophenyl)triazenide 1‐oxide ions, viz. [O2NC6H4NNN(O)CH3]?, acting as bidentate ligands (four‐electron donors). Two neutral pyridine (py) molecules complete the coordination sphere in positions trans to each other. The triazenide 1‐oxide ligand is almost planar, the largest interplanar angle of 8.80 (12)° being between the phenyl ring of the p‐nitrophenyl group and the plane defined by the N3O moiety. The Ni—Ntriazenide, Ni—O and Ni—Npy distances are 2.0794 (16), 2.0427 (13) and 2.1652 (18) Å, respectively. 相似文献
6.
Süheyla
zbey Nesrin Gkhan 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(10):o737-o739
A new type of benzothiazolinone derivative with potential pharmacological activity, viz. 6‐(3,4‐difluorobenzoyl)‐3‐[2‐(4‐pyridyl)ethyl]‐1,3‐benzothiazol‐2(3H)‐one, C21H14F2N2O2S, has been prepared and studied by NMR, IR and single‐crystal X‐ray diffraction techniques. The molecule is not planar, the pyridine and difluorobenzene moieties being located above and below the benzothiazole ring system. The carbonyl O atoms are involved in an intramolecular hydrogen‐bond‐type interaction. 相似文献
7.
Robert W. Janes 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(4):508-509
In the title compound, C10H9F3N5S+·Cl?, which was developed as a potential anticonvulsant, the phenyl ring, the thiadiazole ring and the guanidinium moiety are all planar. There is a dihedral angle of 48.9 (1)° between the thiadiazole and phenyl rings which prevents steric hindrance arising from the π bonds within the former, and the trifluorophenyl moiety attached to the latter. The thiadiazole and guanidinium moieties are twisted by 12.7 (2)° with respect to each other. An extensive network of hydrogen bonds, predominantly involving the chloride ion, maintains the crystal structure. 相似文献
8.
Grard Ppe Patrick Hannesschlager Pierre Brun 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(6):e251-e252
The title compound, [Cr(C15H14O)(CO)3], is a chromene complexed with tricarbonylchromium and it exhibits photochromic properties. The molecular geometry is compared to that of two similar complexes. The analysis results indicate that complexation has minor effects on the chromene structure. 相似文献
9.
Yavuz Kysal amil Ik Meri Kksal Hakk Erdgan Nesrin Gokhan 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(4):o232-o234
The title compounds, both C19H20FN3O2, contain essentially planar benzoxazolinone ring systems, within which the C—N bond distances and angles do not differ significantly between the two compounds. In both cases, the piperazine ring adopts an almost perfect chair conformation and the benzoxazolinone ring system lies nearly perpendicular to it. The structures contain intermolecular C—H⋯O contacts, and the interactions between the benzoxazolinone and fluorophenylpiperazine portions of the molecules are segregated. 相似文献
10.
A. Shafiee P. Shabani M. Vosooghi A. Foroumadi 《Journal of heterocyclic chemistry》2005,42(5):1011-1015
A series of substituted N‐(4‐substituted‐benzoyl)‐N‐[3‐(1‐methyl‐1H‐imidazol‐2‐yl)propyl]amines ( 13 ) and N‐arylsulfonyl‐N‐[3‐(1‐methyl‐1H‐imidazol‐2‐yl)propyl]amines ( 14 ) were prepared from the reaction of 3‐(1‐methyl‐1H‐imidazol‐2‐yl)propan‐1‐amine ( 7 ) with substituted benzoyl chloride or substituted‐benzene sulfonyl chloride respectively. Compound 7 was prepared by two independent methods. 相似文献
11.
P. Perez‐Lourido J. A. García‐Vzquez J. Romero P. Fernandez A. Sousa‐Pedrares A. Sousa 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(3):e101-e102
The title compound, [2‐Ph2P(O)C6H4S]2 or C36H28O2P2S2, obtained by electrochemical oxidation of 2‐(diphenylphosphino)benzenethiol, has twofold crystallographic symmetry. Principal dimensions include S—S 2.0212 (15) Å, S—C 1.786 (3) Å and C—S—S—C 81.34 (14)°. 相似文献
12.
Süheyla
zbey Nuray Ulusoy Engin Kendi 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(2):222-224
In the title compounds, C15H12N4OS, (I), and C14H10N4OS, (II), the thiadiazine ring adopts a skew‐boat conformation, while the triazole and furyl rings are essentially planar. The phenyl group is twisted by 33.5 (2) and 47.9 (1)° out of the triazole‐ring plane in (I) and (II), respectively. 相似文献
13.
Stepan Boitsov Jon Songstad Karl W. Trnroos 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(3):o145-o147
The crystal structure of the title compound, C9H6F3N, at 123 K contains molecules linked together via several C—H?F and C—H?N contacts, the strongest of which are 2.58 and 2.65 Å, respectively. Apparently, an F atom in the CF3 group is able to compete with a cyano N atom for aromatic H atoms but is less prone to interact with the more acidic methylene H atoms. The Ph–CH2CN torsion angle is ?6.4 (2)° and the planar phenyl ring exhibits a typical deformation of the endo angles at the ipso‐C atoms, due to the difference in the electron‐withdrawing power of the CF3 and CH2CN substituents. 相似文献
14.
Simon J. Garden Marilza B. Corrêa Angelo C. Pinto James L. Wardell John N. Low Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(4):o234-o238
In ethyl N‐[2‐(hydroxyacetyl)phenyl]carbamate, C11H13NO4, all of the non‐H atoms lie on a mirror plane in the space group Pnma; the molecules are linked into simple chains by a single C—H⋯O hydrogen bond. The molecules of ethyl N‐[2‐(hydroxyacetyl)‐4‐iodophenyl]carbamate, C11H12INO4, are linked into sheets by a combination of O—H⋯I and C—H⋯O hydrogen bonds and a dipolar I⋯O contact. Ethyl N‐[2‐(hydroxyacetyl)‐4‐methylphenyl]carbamate, C12H15NO4, crystallizes with Z′ = 2 in the space group P; pairs of molecules are weakly linked by an O—H⋯O hydrogen bond and these aggregates are linked into chains by two independent aromatic π–π stacking interactions. 相似文献
15.
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
16.
Johan Wouters Bernadette Norberg Salvatore Guccione 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(2):o69-o71
The crystal structures of 4‐methyl‐2‐[N‐(3,4‐methylenedioxybenzylidene)hydrazino]thiazole, C12H11N3O2S, and its reduction product 4‐methyl‐2‐[N‐(3,4‐methylenedioxybenzylidene)hydrazono]‐4,5‐dihydrothiazole, C12H13N3O2S, have been determined and compared. In the reduction product, the tautomer observed bears an H atom on the exocyclic N atom. Both compounds form hydrogen‐bonded dimers over centers of inversion. 相似文献
17.
Manuel Bardají Antonio Laguna M. Dolores Villacampa 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(11):e487-e488
The cation of the title compound, [Au4(PPh2CH2PPhCH2PPh2)2Cl2][Au(C6F5)3Cl]2 or [Au4Cl2(C32H29P3)2][AuCl(C6F5)3]2, displays a rhomboidal geometry for the Au atoms, with short Au?Au distances of 3.104 (2) and 3.185 (1) Å; the linear coordination at the AuI atoms is distorted: P—Au—P 164.7 (2)° and P—Au—Cl 170.67 (11)°. The anion shows the expected square‐planar geometry at AuIII, with the Au atom 0.022 (5) Å out of the plane of the four donor atoms. 相似文献
18.
Bruno Therrien Thomas R. Ward 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(12):e561-e561
To address the question of the role of chirality at the metal in enantioselective catalysis, a pseudo‐tetrahedral three‐legged piano‐stool complex has been prepared, i.e. [RuCl(C26H27N2P)](CF3SO3). Anchoring a phosphine and a pyrazole tether to an arene (PArN) yields, after η6:η1:η1 coordination to ruthenium, [{η6:η1:η1‐(PArN)}RuCl]+ as a 1:1 mixture of enantiomers. Unfortunately, all attempts to resolve the enantiomers failed. The structure solution revealed the presence of racemic crystals. 相似文献
19.
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
20.
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