Gaye Papa Aly, Sy Adama, Sarr Aminata Diassé, Gaye Mohamed, Besnard Celine
Acta Crystallogr Sect E Struct Rep Online. 2011 May 1;67(Pt 5):o1168. doi: 10.1107/S1600536811011986. Epub 2011 Apr 16.
The title compound, C(7)H(9)N(3)S(2), crystallizes with two unique mol-ecules in the unit cell, both present as thio-semicarbazide tautomers. The mol-ecules differ principally in the dihedral angles between the thio-phene ring planes and the planes through the non-H atoms of the hydrazinecarbothio-amide units, viz. 9.80 (8)° for one mol-ecule and 19.37 (7)° for the other. The hydrazinecarbothio-amide units are reasonably planar, with r.m.s. deviations of 0.001Å for each of the mol-ecules. In the crystal, N-H⋯S hydrogen bonds link like mol-ecules into R(2) (2)(8) inversion dimers. A three-dimensional network structure is generated by additional N-H⋯S hydrogen bonds and weak C-H⋯S contacts between the unique mol-ecules.
标题化合物C(7)H(9)N(3)S(2)在晶胞中以两个独特的分子结晶,二者均以硫代氨基脲互变异构体形式存在。分子的主要差异在于噻吩环平面与肼基碳硫酰胺单元中非H原子所在平面之间的二面角,即一个分子为9.80 (8)°,另一个分子为19.37 (7)°。肼基碳硫酰胺单元相当平面,每个分子的均方根偏差为0.001Å。在晶体中,N-H⋯S氢键将同类分子连接成R(2) (2)(8) 反演二聚体。独特分子之间额外的N-H⋯S氢键和弱C-H⋯S接触形成了三维网络结构。