4-[(E)-(4-氟-亚苄基)氨基]-3-甲基-1H-1,2,4-三唑-5(4H)-硫酮的晶体结构
Crystal structure of 4-[(E)-(4-fluoro-benzyl-idene)amino]-3-methyl-1H-1,2,4-triazole-5(4H)-thione.
作者信息
Manjula P S, Sarojini B K, Narayana B, Byrappa K, Madan Kumar S
机构信息
Department of Chemistry, P A College of Engineering, Nadupadavu 574 153, D.K., Mangaluru, India.
Department of Industrial Chemistry, Mangalagangotri, Mangalore University, Mangaluru 574 199, India.
出版信息
Acta Crystallogr E Crystallogr Commun. 2015 Nov 4;71(Pt 12):o912-3. doi: 10.1107/S2056989015020125. eCollection 2015 Dec 1.
The title compound, C10H9FN4S, crystallizes with two mol-ecules (A and B) in the asymmetric unit. The dihedral angle between the planes of the trizole and fluoro-benzene rings is 7.3 (3)° in mol-ecule A and 41.1 (3)° in mol-ecule B. Mol-ecule A features an intra-molecular C-H⋯S hydrogen bond, which closes an S(6) ring. In the crystal, A+B dimers linked by pairs of N-H⋯S hydrogen bonds occur, generating R 2 (2)(8) loops. Weak π-π stacking contacts [centroid-centroid separation = 3.739 (6) Å] are also observed.
标题化合物C₁₀H₉FN₄S在不对称单元中含有两个分子（A和B）。三唑环和氟苯环平面之间的二面角在分子A中为7.3（3）°，在分子B中为41.1（3）°。分子A具有分子内C-H⋯S氢键，形成一个S(6)环。在晶体中，通过N-H⋯S氢键对连接的A+B二聚体形成，产生R ₂(2)(8)环。还观察到弱的π-π堆积接触[质心-质心间距 = 3.739（6）Å]。
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