Kayed Safa'a Fares, Farina Yang, Simpson Jim
Acta Crystallogr Sect E Struct Rep Online. 2008 Dec 20;65(Pt 1):o180-1. doi: 10.1107/S1600536808042797.
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.
标题化合物C(13)H(15)N(3)S(2)在不对称单元中结晶出两个独特的分子，A和B。它们的主要区别在于，4-乙硫基半卡巴腙部分的甲基在分子A中有序，但在分子B中在两个位置无序且占有率相等。苯并噻吩基团和半卡巴腙单元对于分子A呈11.78 (8)°的二面角，对于分子B呈8.18 (13)°的二面角。弱的分子内N-H⋯N相互作用有助于两个分子中半卡巴腙单元的平面性，并且每个分子相对于C=N键采取E构型。在晶体结构中，分子通过N-H⋯S氢键形成中心对称二聚体，分子A的C-H⋯S相互作用和分子B的C-H⋯S相互作用增强了这种氢键。弱的C-H⋯π相互作用将两个分子的二聚体沿a轴堆叠成列。
