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