Crystal structure of 4-methyl-5-(5-{[5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-phenyl-4H-1,2,4-triazol-3-yl}disulfanyl]-4-phenyl-4H-1,2,4-triazol-3-yl)-2-phenyl-1,3-thiazol acetonitrile, (C36H26N8S4XC2H3N)

Abstract

C38H29N9S4, monoclinic, P\2\ln\ (No. 14), a = 13.099(7) Â, b = 19.66(1) Â, c = 13.914(7) k,ß = 94.97(1)°, V= 3569.8 Â 3 , Ζ = 4, Rgt(F) = 0.056, wR^F 2 ) = 0.116, T= 140 K. Source of materialThe title compound was synthesized in accordance with published procedure [ 1,2]. The solution of title compound (0.25 g) in acetonitrile-benzene-methanol (1:1:1, 50 ml) left in room temperature for two weeks. The yellow crystals were filtered off, washed with cold acetonitrile-benzene-methanol (1:1:1, 8 ml) and dried in vacuum over P4O10 (mp 462 K; yield 60%). Elemental analyses were consistent with the stiochiometry C36H26N8S4 • C2H3N (found: C, 61.70%; H, 4.04%; N, 17.12%; calc.: C, 61.68%; H, 3.95%; N, 17.04%). Melting points were measured on an Electrothermal 9100 apparatus and are uncorrected. Elemental analyses were performed using a Heraeus CHN-O-Rapid analyzer.show clearly that the four rings do not share a common plane, and probably it is the result of electrostatic repulsive and steric interactions [13][14][15]. The torsion angle ¿C1-S1-S2-C19 is 68.7(2)°, indicating that the conformation in along the SI-S2 bond is approximately gauche (synclinal) [15]. It seems that in this conformer electrostatic repulsive and steric interactions are in minimum limit in the presence of acetonitrile molecule in the crystal packing. Intermolecular ring stacking is observed within the crystals, probably is as a result of the presence of parallel aromatic rings in the crystal network. Intermolecular electrostatic attractive interactions between N6 and S2 atoms are observed within the crystals, probably is as a result of the presence of electron-poor (N6) and electron-rich (S2) atoms in suitable positions in the crystal network. These intermolecular interactions appears to be a plausible factors in the stabilization of the crystal packing.