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1.
A. R. Choudhury K. Nagarajan T. N. Guru Row 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(3):o219-o222
The crystal and molecular structures of the three 4‐ketotetrahydroindoles 2‐(4‐chlorophenyl)‐1‐(4‐fluorophenyl)‐6,6‐dimethyl‐4,5,6,7‐tetrahydro‐1H‐indol‐4‐one (C22H19ClFNO), (I), 1‐(4‐fluorophenyl)‐2‐(4‐methoxyphenyl)‐6,6‐dimethyl‐4,5,6,7‐tetrahydro‐1H‐indol‐4‐one (C23H22FNO2), (II), and 6,6‐dimethyl‐1,2‐diphenyl‐4,5,6,7‐tetrahydro‐1H‐indol‐4‐one (C22H21NO), (III), have been determined via single‐crystal X‐ray diffraction in order to study the intermolecular interactions therein. All three structures are stabilized via intermolecular C—H⋯O and C—H⋯π interactions, generating different molecular motifs. 相似文献
2.
K. Manoj S. Devaraj R. G. Gonnade M. M. Bhadbhade M. S. Shashidhar 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(11):o628-o630
The centrosymmetric O—H⋯O‐bonded head‐to‐head dimers of the title compound, C21H22O6, are linked together via bifurcated C—H⋯O interactions along the a axis and via favourable C—H⋯π interactions along the b axis in the crystal structure. 相似文献
3.
Vasu K. A. Nirmala Deepak Chopra S. Mohan J. Saravanan 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(9):o636-o638
The compounds 2‐{[(E)‐(4‐methoxyphenyl)methylene]amino}‐N‐(3‐methylphenyl)‐4,5,6,7‐tetrahydro‐1‐benzothiophene‐3‐carboxamide, C24H24N2O2S, (I), and N‐(4‐methylphenyl)‐2‐{[(E)‐(4‐methylphenyl)methylene]amino}‐4,5,6,7‐tetrahydro‐1‐benzothiophene‐3‐carboxamide, C24H24N2OS, (II), show antibacterial and antifungal activities. The m‐toluidine ring in (I) and the p‐toluidine ring in (II) are coplanar with their respective thiophene rings. In (I), an intermolecular C—H⋯O hydrogen bond is present, whereas (II) does not exhibit any significant intermolecular interactions. However, in both compounds, an intramolecular N—H⋯N hydrogen bond forms a pseudo‐six‐membered ring, thus locking the molecular conformation and eliminating conformational flexibility. 相似文献
4.
Veysel T. Yilmaz Canan Kazak Cumhur Kirilmis Murat Koca Frank W. Heinemann 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(7):o438-o441
The molecules of 2‐benzoyl‐1‐benzofuran, C15H10O2, (I), interact through double C—H⋯O hydrogen bonds, forming dimers that are further linked by C—H⋯O, C—H⋯π and π–π interactions, resulting in a three‐dimensional supramolecular network. The dihedral angle between the benzoyl and benzofuran fragments in (I) is 46.15 (3)°. The molecules of bis(5‐bromo‐1‐benzofuran‐2‐yl) ketone, C17H8Br2O3, (II), exhibit C2 symmetry, with the carbonyl group (C=O) lying along the twofold rotation axis, and are linked by a combination of C—H⋯O and C—H⋯π interactions and Br⋯Br contacts to form sheets. The stability of the molecular packing in 3‐mesityl‐3‐methylcyclobutyl 3‐methylnaphtho[1,2‐b]furan‐2‐yl ketone, C28H28O2, (III), arises from C—H⋯π and π–π stacking interactions. The fused naphthofuran moiety in (III) is essentially planar and makes a dihedral angle of 81.61 (3)° with the mean plane of the trimethylbenzene ring. 相似文献
5.
Markus Pietsch Martin Nieger Michael Gütschow 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(3):o147-o151
The title compounds, tert‐butyl 6‐benzyl‐2‐(3,3‐diethylureido)‐4,5,6,7‐tetrahydrothieno[2,3‐c]pyridine‐3‐carboxylate, C24H33N3O3S, (I), 7‐benzyl‐2‐diethylamino‐5,6,7,8‐tetrahydro‐3‐oxa‐9‐thia‐1,7‐diazafluoren‐4‐one, C20H23N3O2S, (II), and N‐(7‐benzyl‐4‐oxo‐5,6,7,8‐tetrahydro‐4H‐3,9‐dithia‐1,7‐diazafluoren‐2‐yl)benzamide, C23H19N3O2S2, (III), form monoclinic crystal systems. In (I) and (II), the molecules are linked into a three‐dimensional framework by weak intermolecular C—H⋯O=C hydrogen bonds, whereas in (III) stronger intermolecular N—H⋯O=C interactions are observed. The conformation of (I) is further stabilized by an intramolecular N—H⋯O=C hydrogen bond, which effects the planarity of the ureidothiophenecarboxylate moiety. 相似文献
6.
Si‐Si Feng Li‐Ping Lu Miao‐Li Zhu Li Li Shu‐Xia Wang 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(5):m180-m182
The title compound, [CdCl2(C7H6N2)4]·4C7H6N2, consists of a Cd(Bzim)4Cl2 complex (Bzim is benzimidazole) lying on a fourfold rotation axis in the space group P4nc, and four benzimidazole molecules which are linked to the coordinated benzimidazole unit by N—H⋯N hydrogen bonds. One N—H⋯Cl and three C—H⋯π hydrogen bonds link these units into a three‐dimensional supramolecular structure. 相似文献
7.
Jose G. Trujillo‐Ferrara Rosa Luisa Santilln‐Baca Norberto Farfn‐García Itzia I. Padilla‐Martínez Efrn V. García‐Bez 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(3):o125-o128
The molecular and supramolecular structures of 2‐(1,3‐dioxo‐2,3,3a,4,7,7a‐hexahydro‐1H‐isoindol‐2‐yl)phenyl acetate, C16‐H15NO4, (I), and its para isomer, 4‐(1,3‐dioxo‐2,3,3a,4,7,7a‐hexahydro‐1H‐isoindol‐2‐yl)phenyl acetate, (II), are reported. The torsion angle between the succinimide and benzene rings depends on the position of the acetoxy substitution [89.7 (1) and 61.9 (1)° for (I) and (II), respectively]. The twist of the acetoxy group relative to the mean plane of the benzene ring is almost independent of the acetoxy position [66.0 (1) and 70.0 (1)°]. Packing interactions for both compounds include soft C—H⋯X (X = O and Ph) interactions, forming chains of centrosymmetric dimers and interlinked chains for (I) and (II), respectively. In addition, three perpendicular dipole C=O⋯C=O interactions contribute to the supramolecular structure of (II). 相似文献
8.
Deepak Chopra T. P. Mohan B. Vishalakshi T. N. Guru Row 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(9):o540-o543
The crystal structures of the title compounds, viz. C24H14F2N2O2, (I), and C25H17FN2O2, (II), respectively, have been determined in order to unravel the role of an ordered F atom in generating stable supramolecular assemblies. On changing the substitution from fluorine to a methyl group, C—H⋯F interactions are replaced by C—H⋯π interactions, revealing the importance of such weak interactions when present alongside N—H⋯O and C—H⋯O hydrogen bonds. The dihedral angle between the planes of the 4‐fluorophenyl ring and the pyridine ring is 26.8 (1)° in (I), while that between the planes of the 4‐methylphenyl and pyridine rings is 29.5 (1)° in (II). 相似文献
9.
Xiu‐Li You Cheng‐Rong Lu Yong Zhang De‐Chun Zhang 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(9):o693-o695
Molecular packing analyses were carried out on 15 crystal data sets of chloro‐substituted Schiff bases, including that of the title compound, C15H15ClN2. C—H⋯π and π–π interactions play a major role in the molecular self‐assembly in the crystal. The former interactions favor molecules assembling into a screw, with a non‐centrosymmetric crystal structure. When the molecular dipole is small, π–π interactions favor a parallel, but not usually antiparallel, mode of packing. Weak C—H⋯X hydrogen bonds (X = Cl or Br) and X⋯X interactions seem to be a secondary driving force in packing. The title molecule takes the trans form and the two benzene rings are twisted around the central linkage in opposite directions. In the crystal structure, molecules interact through C—H⋯π and π–π interactions, forming a `dimer' and further forming double chains along [001]. The double chains are extended along [10] through C—H⋯Cl hydrogen bonds, forming double layers in (010). In the third direction, there are only ordinary, weaker, van der Waals interactions, which explains the crystal habit (i.e. thin plate). 相似文献
10.
Marina S. Fonari Eduard V. Ganin Wen‐Jwu Wang 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(7):o431-o433
In the centrosymmetric formula unit of the title complex, C8H16O4·2C18H16S, the 1,4,7,10‐tetraoxacyclododecane molecule adopts the biangular [66] conformation, and the triphenylmethanethiol molecules are linked to the macrocycle via a long S—H⋯O hydrogen bond [S⋯O = 3.460 (2) Å and S—H⋯O = 161 (2)°]. Attractive interactions of phenyl groups in edge‐to‐face conformations combine inversion‐related formula units into chains running along the [111] direction in the crystal structure. Association of the chains into sheets is achieved via C—H⋯π interactions. 相似文献
11.
Yavuz Kysal amil Ik Gülay ahin Erhan Palaska 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(9):o542-o544
The structures of N‐ethyl‐3‐(4‐fluorophenyl)‐5‐(4‐methoxyphenyl)‐2‐pyrazoline‐1‐thiocarboxamide, C19H20FN3OS, (I), and 3‐(4‐fluorophenyl)‐N‐methyl‐5‐(4‐methylphenyl)‐2‐pyrazoline‐1‐thiocarboxamide, C18H18FN3S, (II), have similar geometric parameters. The methoxy/methyl‐substituted phenyl groups are almost perpendicular to the pyrazoline (pyraz) ring [interplanar angles of 89.29 (8) and 80.39 (10)° for (I) and (II), respectively], which is coplanar with the fluorophenyl ring [interplanar angles of 5.72 (9) and 10.48 (10)°]. The pyrazoline ring approximates an envelope conformation in both structures, with the two‐coordinate N atom involved in an intramolecular N—H⋯Npyraz interaction. In (I), N—H⋯O and C—H⋯S intermolecular hydrogen bonds are the primary interactions, whereas in (II), there are no intermolecular hydrogen bonds. 相似文献
12.
Jan W. Bats Tanja M. Frost A. Stephen K. Hashmi 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(9):1081-1083
The title compounds, N‐[5‐(4‐chlorophenyl)furan‐2‐ylmethyl]‐4‐methyl‐N‐(prop‐2‐ynyl)benzenesulfonamide, (Ia), and N‐[5‐(2‐chlorophenyl)furan‐2‐ylmethyl]‐4‐methyl‐N‐(prop‐2‐ynyl)benzenesulfonamide, (Ib), both C21H18ClNO3S, have isomorphous crystal structures. The crystal packing is mainly determined by intermolecular C—H?O and C—H?π interactions. These interactions are very similar in (Ia) and (Ib). Additional intermolecular C—H?Cl interactions appear less important and are different in (Ia) and (Ib). The different positions of the Cl atoms result in small variations of the crystal packing of the two compounds. 相似文献
13.
C. Foces‐Foces N. Jagerovic J. Elguero 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(2):215-218
The structures of 1‐methyl‐3‐nitropyrazole and 1‐methyl‐4‐nitropyrazole, C4H5N3O2, have been determined. The 3‐nitro derivative has crystallographic m‐symmetry while the 4‐nitro compound has no imposed symmetry. The significant differences in bond distances and angles between the structures are ascribable to the electron‐withdrawing effects of the nitro group attached to C3 or C4, respectively. In both structures, the molecules are organized into layers by an extensive network of C—H?O or C—H?N hydrogen interactions. Within a layer, the molecules are arranged in a similar way, although differences of up to 0.3 Å in the analogous H?O or H?N intermolecular distances are observed. The cohesion of the layers is due to van der Waals and C—H?O contacts. 相似文献
14.
Jaromír Marek Kamila Lunerov Jaromír Touek Vclav Suchý Radek Marek 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(6):o386-o389
The crystal structures of 2′,4′‐dihydroxy‐3‐methoxy‐α,β‐dihydrochalcone, C16H16O4, and 2′,4‐dihydroxy‐α,β‐dihydrochalcone, C15H14O3, have been determined. In both compounds, the structure consists of two nearly planar six‐membered aromatic rings connected by a propanal chain, which is bent in the methoxy compound and almost straight in the other compound. In the crystal structures, the molecular units of both compounds are linked by O—H⋯O hydrogen bonds to form infinite one‐dimensional chains. Hydrogen bonds and C—H⋯O contacts in the crystal structures were studied by topological analysis of charge density based on Hartree–Fock calculations. Almost all of the investigated C—H⋯O contacts should be characterized as weak hydrogen bonds. 相似文献
15.
T. Vijay T. Narasimhamurthy H. S. Yathirajan R. S. Rathore P. Nagaraja 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(1):o36-o38
In the crystal structure of the title salt, C7H7Cl2N2O2+·Cl−, the chloride anions participate in extensive hydrogen bonding with the aminium cations and indirectly link the molecules through multiple N+—H⋯Cl− salt bridges. There are two independent molecules in the asymmetric unit, related by a pseudo‐inversion center. The direct intermolecular coupling is established by C—H⋯O, C—H⋯Cl and C—Cl⋯Cl− interactions. A rare three‐center (donor bifurcated) C—H⋯(O,O) hydrogen bond is observed between the methylene and nitro groups, with a side‐on intramolecular component of closed‐ring type and a head‐on intermolecular component. 相似文献
16.
Richard J. Bowen Manuel A. Fernandes Patricia W. Gitari Marcus Layh 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(4):o258-o260
Tris(2‐pyridyl)phosphine oxide, (I), C15H12N3OP, is isomorphous with tris(2‐pyridyl)phosphine. Because of a combination of C—H⋯O and C—H⋯N interactions, the crystal packing is denser in the title compound than in the related compounds triphenylphosphine oxide and tris(2‐pyridyl)phosphine. 相似文献
17.
Daniel E. Lynch Ian McClenaghan 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(1):o1-o5
The crystal structures of four trifluoromethylnitrobenzene analogues (CF3)C6H3(NO2)[C4H8N2]R (where C4H8N2 is piperazinyl and R is ethyl carboxylate, CO2C2H5, or phenyl, C6H5), have been determined, and their conformations and packing arrangements are compared. The four compounds are ethyl 4‐[4‐nitro‐2‐(trifluoromethyl)phenyl]piperazine‐1‐carboxylate, (I), and ethyl 4‐[2‐nitro‐4‐(trifluoromethyl)phenyl]piperazine‐1‐carboxylate, (II), both C14H16F3N3O4, and 1‐[4‐nitro‐2‐(trifluoromethyl)phenyl]‐4‐phenylpiperazine, (III), and 1‐[2‐nitro‐4‐(trifluoromethyl)phenyl]‐4‐phenylpiperazine, (IV), both C17H16F3N3O2. All molecules adopt a rod‐like conformation, while the asymmetric units of (II) and (IV) contain two unique molecules that pack as monodirectional pairs. All molecules pack with C—H⋯O/F close contacts to all but one of the O atoms and to five of the 18 F atoms. 相似文献
18.
Wojciech Jankowski Maria Gdaniec Tadeusz Pooski 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(8):o492-o494
The crystal structure of the title compound, benzamide–2,3,4,5,6‐pentafluorobenzoic acid (2/1), 2C7H7NO·C7HF5O2, consists of centrosymmetric hexameric supermolecules composed of four amide and two carboxylic acid molecules connected via O—H⋯O and N—H⋯O hydrogen bonds. No phenyl–perfluorophenyl π–π stacking interactions are observed in this cocrystal. 相似文献
19.
Daniel E. Lynch Ian McClenaghan 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(11):o641-o643
Two chemical isomers of 3‐nitrobenzotrifluoride, namely 1‐(4‐chlorophenylsulfanyl)‐2‐nitro‐4‐(trifluoromethyl)benzene, C13H7ClF3NO2S, (I), and 1‐(4‐chlorophenylsulfanyl)‐4‐nitro‐2‐(trifluoromethyl)benzene, C13H7ClF3NO2S, (II), have been prepared and their crystal structures determined with the specific purpose of forming a cocrystal of the two. The two compounds display a similar conformation, with dihedral angles between the benzene rings of 83.1 (1) and 76.2 (1)°, respectively, but (I) packs in P while (II) packs in P21/c, with C—H⋯O interactions. No cocrystal could be formed, and it is suggested that the C—H⋯O associations in (II) prevent intermolecular mixing and promote phase separation. 相似文献
20.
Mustafa Serkan Soylu Nezihe alkan Alaaddin ukurovali Ibrahim Ylmaz Orhan Büyükgüngr 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(12):o725-o727
The title compound, C24H26BrN3OS, crystallizes in the triclinic space group P, with two independent molecules in the asymmetric unit. The molecules adopt an E geometry about the azomethine C=N double bond. The structure is stabilized as dimers by N—H⋯N hydrogen bonding. C—H⋯π and π–π interactions are also effective in the crystal packing. 相似文献