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Open Access Crystal structure and Hirshfield surface analysis of 4-phenyl-3-(thiophen-3-ylmethyl)-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 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%).
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Document Type: Research Article

Affiliations: 1: Faculty of Chemistry, Hanoi National University of Education, 136 Xuan Thuy, Cau Giay, Hanoi, Vietnam 2: Department of Chemistry, Hanoi University of Science, 19 Le Thanh Tong Street, Ha Ba Discrict, Hanoi, Vietnam 3: Department of Chemistry, KU Leuven, Biomolecular Architecture, Celestijnenlaan 200F, Leuven (Heverlee), B-3001, Belgium

Publication date: January 1, 2018

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