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1.
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
2.
Alessandra Forni Julieta Gradinaru 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(6):o342-o344
The structure of the title S‐alkylated isothiosemicarbazide, C12H15N3OS, was determined by single‐crystal diffractometry and compared with the structures of other compounds containing the S‐alkylthiosemicarbazide moiety. Such structures cluster into two groups, according to the different orientation of the –SR group with respect to the hydrazine N atom of the thiosemicarbazide. The cis arrangement is preferred by most molecules in the solid state, in spite of the possibility of intramolecular N—H?N interactions in the opposite orientation. 相似文献
3.
Malcolm A. Halcrow Colin A. Kilner Mark Thornton‐Pett 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(2):213-214
The title compound, C13H7F6N5, is one of a series of hindered tris‐imine ligands for meridonial coordination to transition metals. The molecule has crystallographic C2 symmetry, the pyrazole and pyridine rings adopting a near‐coplanar transoid conformation. 相似文献
4.
Yoriko Sonoda Seiji Tsuzuki Nobuyuki Tamaoki Midori Goto 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(3):o196-o200
The crystal structures of the four E,Z,E isomers of 1‐(4‐alkoxyphenyl)‐6‐(4‐nitrophenyl)hexa‐1,3,5‐triene, namely (E,Z,E)‐1‐(4‐methoxyphenyl)‐6‐(4‐nitrophenyl)hexa‐1,3,5‐triene, C19H17NO3, (E,Z,E)‐1‐(4‐ethoxyphenyl)‐6‐(4‐nitrophenyl)hexa‐1,3,5‐triene, C20H19NO3, (E,Z,E)‐1‐(4‐nitrophenyl)‐6‐(4‐n‐propoxyphenyl)hexa‐1,3,5‐triene, C21H21NO3, and (E,Z,E)‐1‐(4‐n‐butoxyphenyl)‐6‐(4‐nitrophenyl)hexa‐1,3,5‐triene, C22H23NO3, have been determined. Intermolecular N⋯O dipole interactions between the nitro groups are observed for the methoxy derivative, while for the ethoxy derivative, two adjacent molecules are linked at both ends through N⋯O dipole–dipole interactions between the N atom of the nitro group and the O atom of the ethoxy group to form a supramolecular ring‐like structure. In the crystal structures of the n‐propoxy and n‐butoxy derivatives, the shortest intermolecular distances are those between the two O atoms of the alkoxy groups. Thus, the nearest two molecules form an S‐shaped supramolecular dimer in these crystal structures. 相似文献
5.
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
6.
M. Scott Goodman Margaret A. Goodman Andrey Y. Kovalevsky Alexander Y. Nazarenko Donald Pope 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(2):m30-m32
The title copper(II) complex, [Cu(C22H18N6)2](ClO4)2·2C2H3N, comprises two neutral substituted tris(pyrazol‐1‐yl)methane ligands bonded to a central CuII ion, which is positioned on a crystallographic inversion center. Six Cu—N bonds are arranged in a distorted octahedral fashion. The unsubstituted pyrazole rings on each ligand are oriented trans with respect to each other, interdigitated with the two 3‐phenylpyrazole rings of the other ligand. 相似文献
7.
Bartosz Zarychta Anna Piecyk‐Mizgaa Zdzisaw Daszkiewicz Jacek Zaleski 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(8):o515-o517
The structures of the two title isomeric compounds (systematic names: N‐methyl‐N,2‐dinitroaniline and N‐methyl‐N,3‐dinitroaniline, both C7H7N3O4) are slightly different because they exhibit different steric hindrances and hydrogen‐bonding environments. The aromatic rings are planar. The –N(Me)NO2 and –NO2 groups are not coplanar with the rings. Comparison of the geometric parameters of the ortho, meta and para isomers together with those of N‐methyl‐N‐phenylnitramine suggests that the position of the nitro group has a strong influence on the aromatic ring distortion. The crystal packing is stabilized by weak C—H⋯O hydrogen bonds to the nitramine group. 相似文献
8.
9.
Paul G. Jene James A. Ibers 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(6):705-707
The crystal structures of two elaborated‐porphyrin precursors have been determined. In the crystalline state, 2‐(1,3‐dithian‐2‐yl)benzaldehyde, C11H12OS2, has its dithiane ring in a slightly distorted chair conformation. The molecules pack in anti‐parallel chains. N‐{2‐[2‐(1,3‐Dioxan‐2‐yl)phenoxy]ethyl}phthalimide, C20H19NO5, is in a folded conformation. The dihedral angle between the phthalimide and phenyl planes is 80.07 (3)°. In the crystalline states, molecules stack on top of one another. 相似文献
10.
Tullio Pilati Gianluigi Casalone 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(3):o178-o180
The title diastereoisomers, methyl 5‐(S)‐[2‐(S)‐methoxycarbonyl)‐2,3,4,5‐tetrahydropyrrol‐1‐ylcarbonyl]‐1‐(4‐methylphenyl)‐4,5‐dihydropyrazole‐3‐carboxylate and methyl 5‐(S)‐[2‐(R)‐methoxycarbonyl)‐2,3,4,5‐tetrahydropyrrol‐1‐ylcarbonyl]‐1‐(4‐methylphenyl)‐4,5‐dihydropyrazole‐3‐carboxylate, both C19H23N3O5, have been studied in two crystalline forms. The first form, methyl 5‐(S)‐[2‐(S)‐methoxycarbonyl)‐2,3,4,5‐tetrahydropyrrol‐1‐ylcarbonyl]‐1‐(4‐methylphenyl)‐4,5‐dihydropyrazole‐3‐carboxylate–methyl 5‐(S)‐[2‐(R)‐methoxycarbonyl)‐2,3,4,5‐tetrahydropyrrol‐1‐ylcarbonyl]‐1‐(4‐methylphenyl)‐4,5‐dihydropyrazole‐3‐carboxylate (1/1), 2(S),5(S)‐C19H23N3O5·2(R),5(S)‐C19H23N3O5, contains both S,S and S,R isomers, while the second, methyl 5‐(S)‐[2‐(S)‐methoxycarbonyl)‐2,3,4,5‐tetrahydropyrrol‐1‐ylcarbonyl]‐1‐(4‐methylphenyl)‐4,5‐dihydropyrazole‐3‐carboxylate, 2(S),5(S)‐C19H23N3O5, is the pure S,S isomer. The S,S isomers in the two structures show very similar geometries, the maximum difference being about 15° on one torsion angle. The differences between the S,S and S,R isomers, apart from those due to the inversion of one chiral centre, are more remarkable, and are partially due to a possible rotational disorder of the 2‐(methoxycarbonyl)tetrahydropyrrole group. 相似文献
11.
Anthony Linden Agnieszka Majchrzak Jovita Cavegn Grzegorz Mloston Heinz Heimgartner 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(8):o480-o484
The four oligosulfanes, bis(1‐chloro‐2,2,4,4‐tetramethyl‐3‐oxocyclobutan‐1‐yl)disulfane, C16H24Cl2O2S2, (III), 1,3‐bis(1‐chloro‐2,2,4,4‐tetramethyl‐3‐oxocyclobutan‐1‐yl)trisulfane, C16H24Cl2O2S3, (V), 1,4‐bis(1‐chloro‐2,2,4,4‐tetramethyl‐3‐oxocyclobutan‐1‐yl)tetrasulfane, C16H24Cl2O2S4, (VII), and 1,6‐bis(1‐chloro‐2,2,4,4‐tetramethyl‐3‐oxocyclobutan‐1‐yl)hexasulfane, C16H24Cl2O2S6, (VIII), all have similar geometric parameters, with the C—C bond lengths involving the chloro‐substituted cyclobutanyl C atom being elongated to about 1.59 Å. There are two molecules in the asymmetric units of the tri‐ and tetrasulfanes, and the molecules in the latter compound have local C2 symmetry. The molecule of the hexasulfane has crystallographic C2 symmetry. Most of the cyclobutanyl rings are not perfectly planar and have slight but varying degrees of distortion towards a flattened tetrahedron. The polysulfane chain in each structure has a helical conformation, with each additional S atom in the chain adding approximately one quarter of a turn to the helix. 相似文献
12.
Hartmut Fuess Michaela Schwarz Erich F. Paulus Jens Hartung Ingrid Svoboda 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(7):o386-o388
The title compound, C20H18ClNOS2, is a thiazole‐derived thiohydroxamic acid O‐ester. The value of Z′ is 3 and the asymmetric unit comprises three molecules of identical helicity along the N—O bond. Two of these show an anti and the third a syn arrangement of substituents attached in positions 3 and 4 to the 1,3‐thiazole nucleus. 相似文献
13.
Daniel E. Lynch Ian McClenaghan 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(12):o704-o707
The structure of 2‐(pyrrolidin‐1‐yl)‐1,4‐naphthoquinone, C14H12.95Cl0.05NO2, (I), is actually a 0.95:0.05 mixture including 2‐chloro‐3‐(pyrrolidin‐1‐yl)‐1,4‐naphthoquinone as a minor impurity, but (I) was resolved as a single molecule containing a Cl atom with 5% occupancy at the 3‐position. Compound (I) was prepared from the fully chloro‐substituted analogue in an attempt to produce the disubstituted pyrrolidinyl derivative. 2‐Phenylsulfanyl‐3‐(pyrrolidin‐1‐yl)‐1,4‐naphthoquinone, C20H17NO2S, (II), was also prepared from 2‐chloro‐3‐(pyrrolidin‐1‐yl)‐1,4‐naphthoquinone, using a strong exocyclic nucleophile. The structure of (II) differs from previous structures of 2,3‐dichloro‐1,4‐naphthoquinone and its derivatives in that the naphthoquinone ring is non‐planar. 相似文献
14.
Nevzat Karaday ükriye akmak Mustafa Odabaolu Orhan Büyükgüngr 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(5):o303-o305
The title 4,4′‐disubstituted diphenyl‐1,3‐triazines, C14H15N3, (I), C12H9ClFN3, (II), and C13H12FN3, (III), each contain a triazene group (–N=N—NH–) having an extended conformation. The dihedral angles between the two benzene rings in (I), (II) and (III) are 4.3, 3.4 and 6.5°, respectively. The molecules are almost entirely planar, with maximum deviations from the mean planes of 0.1087 (2), −0.1072 (7) and 0.1401 (3) Å, respectively. In each compound, the molecules are linked by N—H⋯N hydrogen bonds to form chains and pack similarly in the crystal structures. 相似文献
15.
Yao‐Cheng Shi Bei‐Bei Zhu Chun‐Xia Sui 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(12):m577-m580
Molecules of 1‐acetyl‐3‐ferrocenyl‐5‐methyl‐1H‐pyrazole, [Fe(C5H5)(C11H11N2O)], form a centrosymmetric dimer generated by a combination of one C—H⋯π(pyrazole) and one C—H⋯π(cyclopentadienyl) interaction. The dimers are linked by C—H⋯π interactions, involving the pyrazole rings as acceptors, into layers parallel to (10). Molecules of 1‐acetyl‐5‐ferrocenyl‐3‐(2‐pyridyl)‐1H‐pyrazole, [Fe(C5H5)(C15H12N3O)], are linked by C—H⋯O interactions into a chain running in the [010] direction. Two chains of this type passing through each unit cell are connected by O⋯π(pyridyl) interactions into an [010] double chain. 相似文献
16.
Katarzyna D. Koclega Maksymilian Chruszcz Anna Gawlicka‐Chruszcz Marcin Cymborowski Wladek Minor 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(2):o114-o116
3‐(1‐Pyridinio)propanesulfonate, C8H11NO3S, and 3‐(benzyldimethylammonio)propanesulfonate monohydrate, C12H19NO3S·H2O, used as additives during protein refolding and crystallization, both crystallize in the monoclinic system in the P21/c space group, with one molecule (or one set of molecules) per asymmetric unit. The solvent water molecule present in the second crystal structure results in the formation of a dimer through hydrogen bonds. The conformation of the propanesulfonate moiety is similar in both structures. 相似文献
17.
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
18.
Eleonora Freire Sergio Baggio Juan Carlos Muoz Ricardo Baggio 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(5):o259-o262
The structures of the mono‐ and sesquihydrates of 2,6‐bis(1H‐benzimidazol‐2‐yl)pyridine (bbip) are reported. Phase (I), C19H13N5·H2O, has one water and one bbip molecule in the asymmetric unit, while phase (II), C19H13N5·1.5H2O, has three water molecules and two bbip molecules in the asymmetric unit. The compounds exhibit very similar molecular geometries but different packing organizations, which result from intricate hydrogen‐bonding schemes. 相似文献
19.
Paul C. Kline Bruce C. Noll Hongqiu Zhao Anthony S. Serianni 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(2):o137-o140
1‐(β‐d ‐Erythrofuranosyl)cytidine, C8H11N3O4, (I), a derivative of β‐cytidine, (II), lacks an exocyclic hydroxymethyl (–CH2OH) substituent at C4′ and crystallizes in a global conformation different from that observed for (II). In (I), the β‐d ‐erythrofuranosyl ring assumes an E3 conformation (C3′‐exo; S, i.e. south), and the N‐glycoside bond conformation is syn. In contrast, (II) contains a β‐d ‐ribofuranosyl ring in a 3T2 conformation (N, i.e. north) and an anti‐N‐glycoside linkage. These crystallographic properties mimic those found in aqueous solution by NMR with respect to furanose conformation. Removal of the –CH2OH group thus affects the global conformation of the aldofuranosyl ring. These results provide further support for S/syn–anti and N/anti correlations in pyrimidine nucleosides. The crystal structure of (I) was determined at 200 K. 相似文献
20.
Hamid Reza Nasiri M. Gregor Madej C. Roy D. Lancaster Harald Schwalbe Michael Bolte 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(12):o671-o673
The title compound, C14H12O4, forms crystals which appear monoclinic but are actually twinned triclinic. The asymmetric unit consists of two similar molecules, which differ only in the conformation of the 3‐oxobutyl side chain. The molecular conformation is characterized by an intramolecular O—H⋯O hydrogen bond between the hydroxy group and the adjacent carbonyl O atom. The crystal structure is stabilized by O—H⋯O hydrogen bonds connecting the molecules into zigzag chains running along the b axis. 相似文献