4-{[(E)-(4-Chloro-phen-yl)methyl-idene]amino}-3-{2-[4-(2-methyl-prop-yl)phen-yl]eth-yl}-1H-1,2,4-triazole-5(4H)-thione.

ABSTRACT: The asymmetric unit of the title compound, C(21)H(23)ClN(4)S, contains nine crystallographically independent mol-ecules, labelled A to I. The orientation of the 2-[4-(2-methyl-prop-yl)phen-yl]ethyl unit with respect to the rest of the mol-ecule is significantly different in mol-ecules E, F, H and I compared to the other independent mol-ecules. The isobutyl group of mol-ecule B is disordered over two orientations, with occupancies of 0.764 (7) and 0.236 (7). The benzene rings of the chloro-phenyl and methyl-propyl-phenyl units form dihedral angles of 21.90 (11) and 71.47 (11)°, respectively, with the triazole ring in mol-ecule A [9.15 (11) and 80.37 (11)° in B, 7.14 (11) and 84.06 (11)° in C, 25.76 (11) and 76.59 (11)° in D, 13.68 (11) and 76.82 (10)° in E, 8.38 (11) and 69.77 (10)° in F, 30.34 (11) and 78.12 (11)° in G, 21.20 (11) and 71.58 (10)° in H, and 27.65 (11) and 65.23 (11)° in I]. In each independent mol-ecule, a C-H⋯S hydrogen bond is observed. The crystal packing is stabilized by N-H⋯S and C-H⋯S hydrogen bonds, and by C-H⋯π inter-actions involving the methyl-propyl-phenyl ring.

SUBMITTER: Fun HK 

PROVIDER: S-EPMC2969595 | biostudies-literature | 2009 May

REPOSITORIES: biostudies-literature