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1-Benzothio-phene-2-carbaldehyde 4-ethyl-thio-semicarbazone.

ABSTRACT: The title compound, C(13)H(15)N(3)S(2), crystallizes with two unique mol-ecules, A and B, in the asymmetric unit. These differ principally in that the methyl group of the 4-ethyl-thio-semicarbazone moiety is ordered in mol-ecule A but disordered over two positions with equal occupancies in mol-ecule B. The benzothio-phene group and the semicarbazone unit are inclined at dihedral angles of 11.78?(8)° for mol-ecule A and 8.18?(13)° for mol-ecule B. Weak intra-molecular N-H?N inter-actions contribute to the planarity of the semicarbazone units in both mol-ecules and each mol-ecule adopts an E configuration with respect to the C=N bonds. In the crystal structure, mol-ecules form centrosymmetric dimers as a result of N-H?S hydrogen bonds, augmented by C-H?S inter-actions for mol-ecule A and C-H?S inter-actions for mol-ecule B. Weak C-H?? inter-actions stack the dimers of both mol-ecules into columns down the a axis.

SUBMITTER: Kayed SF

PROVIDER: S-EPMC2968090 | biostudies-other | 2008

REPOSITORIES: biostudies-other

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1-Benzothio-phene-2-carbaldehyde 4-ethyl-thio-semicarbazone.

Kayed Safa'a Fares SF Farina Yang Y Simpson Jim J

Acta crystallographica. Section E, Structure reports online 20081220 Pt 1

The title compound, C(13)H(15)N(3)S(2), crystallizes with two unique mol-ecules, A and B, in the asymmetric unit. These differ principally in that the methyl group of the 4-ethyl-thio-semicarbazone moiety is ordered in mol-ecule A but disordered over two positions with equal occupancies in mol-ecule B. The benzothio-phene group and the semicarbazone unit are inclined at dihedral angles of 11.78 (8)° for mol-ecule A and 8.18 (13)° for mol-ecule B. Weak intra-molecular N-H⋯N inter-actions contribu ...[more]

PMID: 21581636

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