823 research outputs found
Crystal Structures And Analysis Of 1,2,4 Triazole And Pyrazole Compounds
The purpose of this research is to study the crystal structures of some biologically and pharmacologically important 1,2,4-triazole and pyrazole compounds by single crystal X-ray crystallography method. A series of nine compounds of 1,2,4-triazole derivatives and a series of six compounds of pyrazole derivatives were synthesized and crystallized to obtain single crystals. The data was collected using either Bruker SMART APEXII or Bruker APEXII DUO CCD area-detector diffractometers. The structures were solved by
direct methods and refined by least-squares method
(4-Methylphenyl)[3-(5-nitro-2-furyl)-1-phenyl-1H-pyrazol-4-yl]methanone
In the title pyrazole compound, C21H15N3O4, an intramolecular C—H⋯O hydrogen bond generates an S(7) ring motif. The essentially planar furan and pyrazole rings [maximum atomic deviations of 0.011 (2) and 0.006 (2) Å, respectively] make a dihedral angle of 9.21 (11)°. The nitro group is approximately coplanar with the attached furan ring, as indicated by the dihedral angle of 4.5 (2)°. In the crystal structure, intermolecular C—H⋯O interactions form bifurcated hydrogen bonds, generating R
1
2(7) ring motifs. These hydrogen bonds link the molecules into infinite chains along the a axis. The crystal structure is further stabilized by weak intermolecular π–π interactions [centroid–centroid distance = 3.4118 (10) Å]
(E)-3-Methyl-4-[(2-oxidoquinolin-1-ium-3-yl)methyleneamino]-1H-1,2,4-triazole-5(4H)-thione N,N-dimethylformamide solvate
The title 1,2,4-triazole compound, C13H11N5OS·C3H7NO, crystallizes as a 1:1 dimethylformamide (DMF) solvate. The main molecule exists in a trans configuration with respect to the acyclic C=N bond. An intramolecular C—H⋯S hydrogen bond generates an S(6) ring motif. In the synthesis, a proton is transferred from the O atom of a hydroxy group to the quinoline group N atom. The essentially planar triazole ring and quinoline ring system [maximum deviations of 0.001 (2) and 0.013 (2) Å, respectively] form a dihedral angle of 5.86 (9)°. In the crystal structure, molecules of (E)-4-[(2-hydroxy-3-quinolyl)methyleneamino]-3-methyl-1H-1,2,4-triazole-5(4H)-thione are linked into R
2
2(8) centrosymmteric dimers via N—H⋯O hydrogen bonds. These dimers are further linked into an extended three-dimensional structure by the DMF solvent molecules via intermolecular N—H⋯O and C—H⋯O hydrogen bonds. The crystal structure is consolidated by two different intermolecular π–π interactions [centroid–centroid distances = 3.6593 (12) and 3.6892 (12) Å]
1′-Acetyl-3-phenyl-6-oxa-4-thia-2-azaspiro[bicyclo[3.2.0]hept-2-ene-7,3′-indolin]-2′-one
In the title indoline compound, C19H14N2O3S, the pyrrolidine ring adopts an envelope conformation with the four-connected (spiro) C atom as the flap [displacement = 0.148 (3) Å]. The mean plane formed through the indoline unit is inclined at dihedral angles of 89.92 (16) and 59.54 (12)° with the thiazole and phenyl rings, respectively; the dihedral angle between the latter rings is 9.55 (14)°. In the crystal, pairs of intermolecular C—H⋯O hydrogen bonds link neighbouring molecules into inversion dimers, producing R
2
2(6) hydrogen-bond ring motifs. Weak intermolecular C—H⋯π as well as π–π interactions [centroid–centroid distance = 3.4041 (15) Å] further consolidate the crystal structure
(Z)-1,2-Dichloro-1,2-bis(3-chloroquinoxalin-2-yl)ethene
The title compound, C18H8Cl4N4, exists in a cis configuration with respect to the bridging C=C bond. The two essentially planar quinoxaline ring systems [maximum deviations = 0.012 (1) and 0.022 (1) Å] are inclined at an angle of 59.84 (3). In the crystal, adjacent molecules are linked into chains propagating along [001] via intermolecular C—H⋯N hydrogen bonds. Weak intermolecular π–π [centroid–centroid distance = 3.6029 (7)°] and C—H⋯π interactions are also observed
Bis(2,1,3-benzoselenadiazole-κN)dibromidocopper(II)
In the title complex, [CuBr2(C6H4N2Se)2], the CuII ion is tetracoordinated by two bromide anions and two N atoms in a distorted square-planar geometry. The two essentially planar 2,1,3-benzoselenadiazole ligands [maximum deviations = 0.012 (2) and 0.030 (2) Å] are approximately coplanar [dihedral angle = 6.14 (6)°]. In the crystal, short intermolecular Se⋯Br, Se⋯N and N⋯N interactions are observed. These short interactions and intermolecular C—H⋯Br hydrogen bonds link the complex molecules into two-dimensional arrays parallel to the ac plane
Adeninium perchlorate
In the title salt (systematic name: 6-amino-9H-purin-1-ium perchlorate), C5H6N5
+·ClO4
−, the adeninium cation is essentially planar, with a maximum deviation of 0.038 (1) Å. The whole of the perchlorate anion is disordered over two sets of sites with an occupancy ratio of 0.589 (13):0.411 (13). In the crystal, the adeninium cations are linked by pairs of N—H⋯N hydrogen bond into inversion dimers. The dimers and the anions are further interconnected into a three-dimensional supramolecular structure via intermolecular N—H⋯O, C—H⋯O and C—H⋯N hydrogen bonds
4,5-Dichloro-2-methylpyridazin-3(2H)-one
The asymmetric unit of the title compound, C5H4Cl2N2O, contains one half-molecule: all the non-H atoms lie on a crystallographic mirror plane. In the crystal structure, molecules are linked into chains along the c axis by weak intermolecular C—H⋯O hydrogen bonds
1,6-Bis(diphenylarsino)hexane
The title diphenylarsino compound, C30H32As2 or Ph2As(CH2)6AsPh2, lies about a crystallographic inversion centre located at the mid-point of the central Csp
3—Csp
3 bond of the methylene chain. The two benzene rings bonded to As are inclined to one another at a dihedral angle of 75.98 (8)°. In the crystal structure, weak intermolecular C—H⋯π interactions stack the molecules down the b axis
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