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3-Methyl-4-[(E)-3-thien-ylmethyl-idene-amino]-1H-1,2,4-triazole-5(4H)-thione.

ABSTRACT: The asymmetric unit of the title compound, C(8)H(8)N(4)S(2), contains two crystallographically independent mol-ecules. The thio-phene ring of one mol-ecule is disordered over two positions with refined site occupancies of 0.6375?(19) and 0.3625?(19). One mol-ecule is almost planar and the other one is twisted, the dihedral angles between the thio-phene and triazole rings being 7.28?(7) and 48.9?(2)° [48.5?(4)° for the minor component], respectively. An intra-molecular C-H?S hydrogen bond stabilizes the mol-ecular conformation of the planar molecule. In the crystal, the two mol-ecules are inter-connected by N-H?S hydrogen bonds into dimers, which are further consolidated into chains along the b axis by C-H?N hydrogen bonds. Weak C-H?? and ?-? inter-actions [centroid-centroid distance = 3.5149?(7)?Å] are also observed.

SUBMITTER: Asad M

PROVIDER: S-EPMC3009062 | biostudies-literature | 2010 Oct

REPOSITORIES: biostudies-literature

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3-Methyl-4-[(E)-3-thien-ylmethyl-idene-amino]-1H-1,2,4-triazole-5(4H)-thione.

Asad Mohammad M Oo Chuan-Wei CW Osman Hasnah H Yeap Chin Sing CS Fun Hoong-Kun HK

Acta crystallographica. Section E, Structure reports online 20101020 Pt 11

The asymmetric unit of the title compound, C(8)H(8)N(4)S(2), contains two crystallographically independent mol-ecules. The thio-phene ring of one mol-ecule is disordered over two positions with refined site occupancies of 0.6375 (19) and 0.3625 (19). One mol-ecule is almost planar and the other one is twisted, the dihedral angles between the thio-phene and triazole rings being 7.28 (7) and 48.9 (2)° [48.5 (4)° for the minor component], respectively. An intra-molecular C-H⋯S hydrogen bond stabili ...[more]

PMID: 21589044

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