{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["65(Pt 1)"],"submitter":["Kayed SF"],"pubmed_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⋯π inter-actions stack the dimers of both mol-ecules into columns down the a axis."],"journal":["Acta crystallographica. Section E, Structure reports online"],"pagination":["o180-1"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC2968090"],"repository":["biostudies-literature"],"pubmed_title":["1-Benzothio-phene-2-carbaldehyde 4-ethyl-thio-semicarbazone."],"pmcid":["PMC2968090"],"pubmed_authors":["Simpson J","Farina Y","Kayed SF"],"additional_accession":[]},"is_claimable":false,"name":"1-Benzothio-phene-2-carbaldehyde 4-ethyl-thio-semicarbazone.","description":"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⋯π inter-actions stack the dimers of both mol-ecules into columns down the a axis.","dates":{"release":"2008-01-01T00:00:00Z","publication":"2008 Dec","modification":"2025-04-18T14:10:02.401Z","creation":"2019-03-27T00:00:04Z"},"accession":"S-EPMC2968090","cross_references":{"pubmed":["21581636"],"doi":["10.1107/S1600536808042797"]}}