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1.
Guillaume Journot Reinhard Neier Helen Stoeckli‐Evans 《Acta Crystallographica. Section C, Structural Chemistry》2012,68(3):o119-o122
In the title compounds, C11H18N2, (II), and C13H20N2O, (III), the pyrrolidine rings have twist conformations. Compound (II) crystallizes with two independent molecules (A and B) in the asymmetric unit. The mean planes of the pyrrole and pyrrolidine rings are inclined to one another by 89.99 (11) and 89.35 (10)° in molecules A and B, respectively. In (III), the amide derivative of (II), the same dihedral angle is much smaller, at only 13.42 (10)°. In the crystal structure of (II), the individual molecules are linked via N—H...N hydrogen bonds to form inversion dimers, each with an R22(12) graph‐set motif. In the crystal structure of (III), the molecules are linked via N—H...O hydrogen bonds to form inversion dimers with an R22(16) graph‐set motif. 相似文献
2.
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
3.
Bi‐Yun Su Jia‐Xiang Wang Xiang Liu Qian‐Ding Li 《Acta Crystallographica. Section C, Structural Chemistry》2013,69(5):522-525
The title isomers, namely 3‐chloro‐N‐[1‐(1H‐pyrrol‐2‐yl)ethylidene]aniline, (I), and 4‐chloro‐N‐[1‐(1H‐pyrrol‐2‐yl)ethylidene]aniline, (II), both C12H11ClN2, differ in the position of the chlorine substitution. Both compounds have the basic iminopyrrole structure, which shows a planar backbone with similar features. The dihedral angle formed by the planes of the pyrrole and benzene rings is 75.65 (7)° for (I) and 86.56 (8)° for (II). The H atom bound to the pyrrole N atom is positionally disordered and partial protonation occurs at the imino N atom in (I), while this phenomenon is absent from the structure of (II). Packing interactions for both compounds include intermolecular N—H...N hydrogen bonds and C—H...π interactions, forming centrosymmetric dimers for both (I) and (II). 相似文献
4.
Daniel E. Lynch Ian McClenaghan 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(11):o642-o644
The structures of the title compounds, C16H14N4, (I), and C15H14N4, (II), respectively, have been determined, and their molecular packing arrangements compared. Both are essentially flat molecules, with respective dihedral angles between the quinoline and heterocyclic rings of 19.0 (1) and 8.5 (2)°. The pyridyl derivative, (I), packs in a P21/c unit cell, while in the pyrrolyl compound, (II), the molecules pack in Pca21 and form a crinkled ribbon arrangement through the association of pyrrole NH groups with the quinoline N atoms. 相似文献
5.
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
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.
Ashokkumar Subashini Kandasamy Ramamurthi Helen Stoeckli‐Evans 《Acta Crystallographica. Section C, Structural Chemistry》2012,68(10):o408-o412
The 4‐chloro‐ [C14H11ClN2O2, (I)], 4‐bromo‐ [C14H10BrN2O2, (II)] and 4‐diethylamino‐ [C18H21N3O2, (III)] derivatives of benzylidene‐4‐hydroxybenzohydrazide, all crystallize in the same space group (P21/c), (I) and (II) also being isomorphous. In all three compounds, the conformation about the C=N bond is E. The molecules of (I) and (II) are relatively planar, with dihedral angles between the two benzene rings of 5.75 (12) and 9.81 (17)°, respectively. In (III), however, the same angle is 77.27 (9)°. In the crystal structures of (I) and (II), two‐dimensional slab‐like networks extending in the a and c directions are formed via N—H...O and O—H...O hydrogen bonds. The molecules stack head‐to‐tail viaπ–π interactions involving the aromatic rings [centroid–centroid distance = 3.7622 (14) Å in (I) and 3.8021 (19) Å in (II)]. In (III), undulating two‐dimensional networks extending in the b and c directions are formed via N—H...O and O—H...O hydrogen bonds. The molecules stack head‐to‐head viaπ–π interactions involving inversion‐related benzene rings [centroid–centroid distances = 3.6977 (12) and 3.8368 (11) Å]. 相似文献
8.
igdem Albayrak Mustafa Odabaolu Orhan Büyükgüngr Peter Lnnecke 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(5):o318-o320
The molecule of the former title compound, C13H9ClN2O2, (I), is nearly planar, with an intramolecular O⋯O hydrogen bond of 2.692 (2) Å. The latter title compound, C17H18ClN3O4, (II), exists in the keto–amine tautomeric form, with a strong intramolecular hydrogen bond of 2.640 (2) Å between the O and N atoms, the H atom being bonded to the N atom. The azobenzene moieties of both molecules have trans configurations, and the dihedral angle between the planes of the two aromatic rings is 4.1 (1)° in (I) and 9.9 (1)° in (II). The N—H⋯O hydrogen‐bonded rings are almost planar and coupled with the cyclohexadiene rings in (II). 相似文献
9.
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
10.
11.
Vijayakumar N. Sonar Sean Parkin Peter A. Crooks 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(8):o527-o530
In the title compounds, C12H12N2O2, (I), and C17H14N2O2, (II), respectively, the indole rings are planar and the vinyl groups lie out of the indole planes, making dihedral angles of 33.48 (5) and 41.31 (8)°, respectively. In (II), the dihedral angle between the phenyl and indole ring planes is 32.06 (6)°. In both molecules, the double bond connecting the methylnitrovinyl group and the indole nucleus adopts an E configuration. Notwithstanding the differences in space group [C2/c for (I) and P212121 for (II)], the mode of packing of compounds (I) and (II) is determined by similar intermolecular N—H⋯O hydrogen‐bonding interactions, forming chains that run parallel to [101] in (I) and [001] in (II). 相似文献
12.
Oscar F. Vazquez‐Vuelvas Julia V. Hernndez‐Madrigal Armando Pineda‐Contreras Simn Hernndez‐Ortega Reyna Reyes‐Martínez David Morales‐Morales 《Acta Crystallographica. Section C, Structural Chemistry》2015,71(3):175-180
Two isomeric pyridine‐substituted norbornenedicarboximide derivatives, namely N‐(pyridin‐2‐yl)‐exo‐norbornene‐5,6‐dicarboximide, (I), and N‐(pyridin‐3‐yl)‐exo‐norbornene‐5,6‐dicarboximide, (II), both C14H12N2O4, have been crystallized and their structures unequivocally determined by single‐crystal X‐ray diffraction. The molecules consist of norbornene moieties fused to a dicarboximide ring substituted at the N atom by either pyridin‐2‐yl or pyridin‐3‐yl in an anti configuration with respect to the double bond, thus affording exo isomers. In both compounds, the asymmetric unit consists of two independent molecules (Z′ = 2). In compound (I), the pyridine rings of the two independent molecules adopt different conformations, i.e. syn and anti, with respect to the methylene bridge. The intermolecular contacts of (I) are dominated by C—H...O interactions. In contrast, in compound (II), the pyridine rings of both molecules have an anti conformation and the two independent molecules are linked by carbonyl–carbonyl interactions, as well as by C—H...O and C—H...N contacts. 相似文献
13.
Vijayakumar N. Sonar Sean Parkin Peter A. Crooks 《Acta Crystallographica. Section C, Structural Chemistry》2012,68(10):o405-o407
In the title compounds, C10H8N2O2, (I), and C12H12N2O2, (II), the two carbonyl groups are oriented with torsion angles of −149.3 (3) and −88.55 (15)°, respectively. The single‐bond distances linking the two carbonyl groups are 1.528 (4) and 1.5298 (17) Å, respectively. In (I), the molecules are linked by an elaborate system of N—H...O hydrogen bonds, which form adjacent R22(8) and R42(8) ring motifs to generate a ladder‐like construct. Adjacent ladders are further linked by N—H...O hydrogen bonds to build a three‐dimensional network. The hydrogen bonding in (II) is far simpler, consisting of helical chains of N—H...O‐linked molecules that follow the 21 screw of the b axis. It is the presence of an elaborate hydrogen‐bonding system in the crystal structure of (I) that leads to the different torsion angle for the orientation of the two adjacent carbonyl groups from that in (II). 相似文献
14.
M. Yogavel P. G. Aravindan D. Velmurugan K. Sekar S. Selvi P. T. Perumal S. Shanmuga Sundara Raj H.‐K. Fun 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(7):o394-o396
In the title compounds, C13H15N3O, (I), and C13H15N3O2, (II), the dihedral angles between the planes of the phenyl ring and the amide group are 4.1 (1) and 20.7 (1)°, respectively. The molecules adopt a fully extended conformation, aided by intramolecular interactions. The molecular structures of (I) and (II) display different crystal packing and hydrogen‐bonding networks. 相似文献
15.
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
16.
Onur ahin Orhan Büyükgüngr Selami amaz Nurhan Gümrüküolu Cihan Kantar 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(11):o643-o646
The title compounds, C10H12N4, (I), and C9H10N4, (II), have been synthesized and characterized both spectroscopically and structurally. The dihedral angles between the triazole and benzene ring planes are 26.59 (9) and 42.34 (2)°, respectively. In (I), molecules are linked principally by N—H⋯N hydrogen bonds involving the amino NH2 group and a triazole N atom, forming R44(20) and R24(10) rings which link to give a three‐dimensional network of molecules. The hydrogen bonding is supported by two different C—H⋯π interactions from the tolyl ring to either a triazole ring or a tolyl ring in neighboring molecules. In (II), intermolecular hydrogen bonds and C—H⋯π interactions produce R34(15) and R44(21) rings. 相似文献
17.
Vasu K. A. Nirmala Deepak Chopra S. Mohan J. Saravanan 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(11):o786-o788
The title compounds, both C23H21ClN2OS, are isomeric, with (I) and (II) being the N‐3‐methylphenyl and N‐2‐methylphenyl derivatives, respectively. The dihedral angle between the 4‐chlorophenyl group and the thiophene ring in (II) [38.1 (1)°] is larger than that in (I) [7.1 (1)°], indicating steric repulsion between the chlorophenyl and o‐toluidine groups in (II). In both compounds, an intramolecular N—H⋯N hydrogen bond forms a pseudo‐six‐membered ring, thus locking the molecular conformation. In the crystal structures, molecules are connected via N—H⋯O hydrogen bonds, forming chains along the b axis in (I) and along the c axis in (II). Intermolecular C—H⋯O/S and π–π interactions are also observed in (II), but not in (I). 相似文献
18.
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
19.
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
20.
Vladimir N. Nesterov Elena A. Viltchinskaia 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(5):616-618
The structures of the title compounds, C15H13N3O4, (I), and C16H15N3O5 [IUPAC name: ethyl 6‐amino‐5‐cyano‐2‐methyl‐4‐(3‐nitrophenyl)‐4H‐pyrano‐3‐carboxylate], (II), are very similar, with the heterocyclic rings adopting boat conformations. The pseudo‐axial m‐nitrophenyl substituents are rotated by 84.0 (1) and 98.7 (1)° in (I) and (II), respectively, with respect to the four coplanar atoms of the boat. The dihedral angles between the phenyl rings and nitro groups are 12.1 (2) and 8.4 (2)° in (I) and (II), respectively. The two compounds have similar patterns of intermolecular N—H?O and N—H?N hydrogen bonding, which link molecules into infinite tapes along b . 相似文献