4-苯基-3-(噻吩-3-基甲基)-1,2,4-三唑-5(4)-硫酮的晶体结构与 Hirshfield 表面分析
Crystal structure and Hirshfield surface analysis of 4-phenyl-3-(thio-phen-3-ylmeth-yl)-1-1,2,4-triazole-5(4)-thione.
作者信息
Vu Quoc Trung, Nguyen Ngoc Linh, Do Ba Dai, Pham Chien Thang, Nguyen Huy Hung, Van Meervelt Luc
机构信息
Faculty of Chemistry, Hanoi National University of Education, 136 Xuan Thuy, Cau Giay, Hanoi, Vietnam.
Department of Chemistry, Hanoi University of Science, 19 Le Thanh Tong Street, Ha Ba Discrict, Hanoi, Vietnam.
出版信息
Acta Crystallogr E Crystallogr Commun. 2018 May 18;74(Pt 6):812-815. doi: 10.1107/S2056989018007193. eCollection 2018 Jun 1.
In the title compound, CHNS, the phenyl ring is twisted from the 1,2,4-triazole plane by 63.35 (9)° and by 47.35 (9)° from the thio-phene plane. In the crystal, chains of mol-ecules running along the -axis direction are formed by N-H⋯S inter-actions [graph-set motif (4)]. The 1,2,4-triazole and phenyl rings are involved in π-π stacking inter-actions [centroid-centroid distance = 3.4553 (10) Å]. The thio-phene ring is involved in C-H⋯S and C-H⋯π inter-actions. The inter-molecular inter-actions in the crystal packing were further analysed using Hirshfield surface analysis, which indicates that the most significant contacts are H⋯H (35.8%), followed by S⋯H/H⋯S (26.7%) and C⋯H/H⋯C (18.2%).
在标题化合物CHNS中，苯环与1,2,4-三唑平面扭转63.35 (9)°，与噻吩平面扭转47.35 (9)°。在晶体中，沿 -轴方向的分子链由N-H⋯S相互作用形成[图形集模式(4)]。1,2,4-三唑环和苯环参与π-π堆积相互作用[质心-质心距离 = 3.4553 (10) Å]。噻吩环参与C-H⋯S和C-H⋯π相互作用。使用Hirshfeld表面分析对晶体堆积中的分子间相互作用进行了进一步分析，结果表明最显著的接触是H⋯H (35.8%)，其次是S⋯H/H⋯S (26.7%)和C⋯H/H⋯C (18.2%)。
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