4-苄基-3-(噻吩-2-基)-4,5-二氢-1H-1,2,4-三唑-5-硫酮
4-Benzyl-3-(thio-phen-2-yl)-4,5-di-hydro-1H-1,2,4-triazole-5-thione.
作者信息
Al-Shehri Mona M, El-Emam Ali A, El-Brollosy Nasser R, Ng Seik Weng, Tiekink Edward R T
机构信息
Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.
出版信息
Acta Crystallogr Sect E Struct Rep Online. 2013 Apr 13;69(Pt 5):o697. doi: 10.1107/S1600536813009501. Print 2013 May 1.
In the title compound, C13H11N3S2, the triazole and thio-phene rings are coplanar [dihedral angle = 6.22 (13)°]. By contrast, the phenyl ring is perpendicular to the triazole ring [dihedral angle = 85.58 (13)°], so that the mol-ecule has an L-shape. The thio-phene S atom is syn with the ring imine N atom. In the crystal, eight-membered {⋯HNCS}2 synthons form between centrosymmetrically related mol-ecules, leading to dimeric aggregates that are connected into a supra-molecular layer parallel to (101) by π-π inter-actions between centrosymmetrically related triazole rings [centroid-centroid distance = 3.6091 (15) Å] and C-H⋯π inter-actions.
在标题化合物C₁₃H₁₁N₃S₂中，三唑环和噻吩环共面[二面角 = 6.22 (13)°]。相比之下，苯环垂直于三唑环[二面角 = 85.58 (13)°]，因此分子呈L形。噻吩S原子与环亚胺N原子顺式排列。在晶体中，中心对称相关分子之间形成八元{⋯HNCS}₂合成子，导致形成二聚体聚集体，这些聚集体通过中心对称相关三唑环之间的π-π相互作用[质心-质心距离 = 3.6091 (15) Å]和C-H⋯π相互作用连接成平行于(101)的超分子层。
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