Asad Mohammad, Oo Chuan-Wei, Osman Hasnah, Yeap Chin Sing, Fun Hoong-Kun
Acta Crystallogr Sect E Struct Rep Online. 2010 Oct 20;66(Pt 11):o2861-2. doi: 10.1107/S1600536810041152.
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⋯π and π-π inter-actions [centroid-centroid distance = 3.5149 (7) Å] are also observed.
标题化合物C₈H₈N₄S₂的不对称单元包含两个晶体学独立的分子。一个分子的噻吩环在两个位置上无序，精修后的位点占有率分别为0.6375 (19)和0.3625 (19)。一个分子几乎是平面的，另一个是扭曲的，噻吩环和三唑环之间的二面角分别为7.28 (7)°和48.9 (2)°[次要组分的二面角为48.5 (4)°]。分子内的C—H⋯S氢键稳定了平面分子的分子构象。在晶体中，两个分子通过N—H⋯S氢键相互连接形成二聚体，这些二聚体通过C—H⋯N氢键进一步沿b轴巩固成链。还观察到弱的C—H⋯π和π-π相互作用[质心-质心距离 = 3.5149 (7) Å]。
