Yuan Cai-Xia, Lan Shu-Fen, Liu Xin-Yu, Zhu Miao-Li
Institute of Molecular Science, Key Laboratory of Chemical Biology and Molecular, Engineering of the Education Ministry, Shanxi University, Taiyuan, Shanxi 030006, People's Republic of China.
Acta Crystallogr Sect E Struct Rep Online. 2014 Jul 26;70(Pt 8):o881-2. doi: 10.1107/S1600536814016833. eCollection 2014 Aug 1.
The title compound, C11H11BrN4OS, crystallized as a racemic twin with two symmetry-independent mol-ecules in the asymmetric unit. The dihedral angles between the benzene and triazole rings of the two independent mol-ecules are 56.41 (18) and 54.48 (18)°. An intra-molecular O-H⋯N hydrogen bond occurs in each mol-ecule. In the crystal, pairs of symmetry-independent mol-ecules are linked by pairs of almost linear N-H⋯S hydrogen bonds, forming cyclic dimers characterized by an R 2 (2)(8) motif. There are weak π-π inter-actions between the benzene rings of symmetry-independent mol-ecules, with a centroid-centroid distance of 3.874 (3) Å.
标题化合物C₁₁H₁₁BrN₄OS以一种外消旋孪晶形式结晶，不对称单元中有两个对称独立的分子。两个独立分子中苯环和三唑环之间的二面角分别为56.41 (18)°和54.48 (18)°。每个分子中都存在分子内O—H⋯N氢键。在晶体中，对称独立的分子对通过几乎呈线性的N—H⋯S氢键对相连，形成以R 2 (2)(8) motif为特征的环状二聚体。对称独立分子的苯环之间存在弱的π-π相互作用，质心间距为3.874 (3) Å。
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