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Crystal structure and Hirshfield surface analysis of 4-phenyl-3-(thio­phen-3-ylmeth­yl)-1H-1,2,4-triazole-5(4H)-thione

In the title compound, C(13)H(11)N(3)S(2), the phenyl ring is twisted from the 1,2,4-triazole plane by 63.35 (9)° and by 47.35 (9)° from the thio­phene plane. In the crystal, chains of mol­ecules running along the c-axis direction are formed by N—H⋯S inter­actions [graph-set motif C(4)]. The 1,2,4-t...

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Detalles Bibliográficos
Autores principales: Vu Quoc, Trung, Nguyen Ngoc, Linh, Do Ba, Dai, Pham Chien, Thang, Nguyen Huy, Hung, Van Meervelt, Luc
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6002826/
https://www.ncbi.nlm.nih.gov/pubmed/29951236
http://dx.doi.org/10.1107/S2056989018007193
Descripción
Sumario:In the title compound, C(13)H(11)N(3)S(2), the phenyl ring is twisted from the 1,2,4-triazole plane by 63.35 (9)° and by 47.35 (9)° from the thio­phene plane. In the crystal, chains of mol­ecules running along the c-axis direction are formed by N—H⋯S inter­actions [graph-set motif C(4)]. The 1,2,4-triazole and phenyl rings are involved in π–π stacking inter­actions [centroid–centroid distance = 3.4553 (10) Å]. The thio­phene ring is involved in C—H⋯S and C—H⋯π inter­actions. The inter­molecular inter­actions 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%).