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, 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 a...
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International Union of Crystallography
2018-06-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
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| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989018007193 |
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doaj-33292985d4984267a6e7c74e991dbfea2020-11-24T21:46:34ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902018-06-0174681281510.1107/S2056989018007193zp2029Crystal structure and Hirshfield surface analysis of 4-phenyl-3-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5(4H)-thioneTrung Vu Quoc0Linh Nguyen Ngoc1Dai Do Ba2Thang Pham Chien3Hung Nguyen Huy4Luc Van Meervelt5Faculty of Chemistry, Hanoi National University of Education, 136 Xuan Thuy, Cau Giay, Hanoi, VietnamFaculty of Chemistry, Hanoi National University of Education, 136 Xuan Thuy, Cau Giay, Hanoi, VietnamFaculty of Chemistry, Hanoi National University of Education, 136 Xuan Thuy, Cau Giay, Hanoi, VietnamDepartment of Chemistry, Hanoi University of Science, 19 Le Thanh Tong Street, Ha Ba Discrict, Hanoi, VietnamDepartment of Chemistry, Hanoi University of Science, 19 Le Thanh Tong Street, Ha Ba Discrict, Hanoi, VietnamDepartment of Chemistry, KU Leuven, Biomolecular Architecture, Celestijnenlaan 200F, Leuven (Heverlee), B-3001, BelgiumIn 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%).http://scripts.iucr.org/cgi-bin/paper?S2056989018007193crystal structurethiophene1,2,4-triazolethione tautomerHirshfield surfaces |
| collection |
DOAJ |
| language |
English |
| format |
Article |
| sources |
DOAJ |
| author |
Trung Vu Quoc Linh Nguyen Ngoc Dai Do Ba Thang Pham Chien Hung Nguyen Huy Luc Van Meervelt |
| spellingShingle |
Trung Vu Quoc Linh Nguyen Ngoc Dai Do Ba Thang Pham Chien Hung Nguyen Huy Luc Van Meervelt Crystal structure and Hirshfield surface analysis of 4-phenyl-3-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5(4H)-thione Acta Crystallographica Section E: Crystallographic Communications crystal structure thiophene 1,2,4-triazole thione tautomer Hirshfield surfaces |
| author_facet |
Trung Vu Quoc Linh Nguyen Ngoc Dai Do Ba Thang Pham Chien Hung Nguyen Huy Luc Van Meervelt |
| author_sort |
Trung Vu Quoc |
| title |
Crystal structure and Hirshfield surface analysis of 4-phenyl-3-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5(4H)-thione |
| title_short |
Crystal structure and Hirshfield surface analysis of 4-phenyl-3-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5(4H)-thione |
| title_full |
Crystal structure and Hirshfield surface analysis of 4-phenyl-3-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5(4H)-thione |
| title_fullStr |
Crystal structure and Hirshfield surface analysis of 4-phenyl-3-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5(4H)-thione |
| title_full_unstemmed |
Crystal structure and Hirshfield surface analysis of 4-phenyl-3-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5(4H)-thione |
| title_sort |
crystal structure and hirshfield surface analysis of 4-phenyl-3-(thiophen-3-ylmethyl)-1h-1,2,4-triazole-5(4h)-thione |
| publisher |
International Union of Crystallography |
| series |
Acta Crystallographica Section E: Crystallographic Communications |
| issn |
2056-9890 |
| publishDate |
2018-06-01 |
| description |
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%). |
| topic |
crystal structure thiophene 1,2,4-triazole thione tautomer Hirshfield surfaces |
| url |
http://scripts.iucr.org/cgi-bin/paper?S2056989018007193 |
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