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Crystal structure and Hirshfield surface analysis of 4-phenyl-3-(thio-phen-3-ylmeth-yl)-1H-1,2,4-triazole-5(4H)-thione.

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In the title compound, C13H11N3S2, 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… Click to show full abstract

In the title compound, C13H11N3S2, 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) A]. 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%).

Keywords: inter actions; hirshfield surface; phenyl; thio; surface analysis

Journal Title: Acta Crystallographica Section E: Crystallographic Communications
Year Published: 2018

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