The title compound, C(12)H(10)N(4)O, comprises a central 1,2,3-triazole ring (r.m.s. deviation = 0.0030â à ) flanked by N-bound 4-cyano-phenyl and C-bound acetyl groups, which make dihedral angles of 54.64â (5) and 6.8â (3)° with the five-membered ring, indicating a twisted mol-ecule. In the crystal, the three-dimensional architecture is sustained by carbonyl-C=Oâ¯Ï(triazo-yl), cyano-Câ¡Nâ¯Ï(triazo-yl) (these inter-actions are shown to be attractive based on non-covalent inter-action plots) and Ï-Ï stacking inter-actions [inter-centroid separation = 3.9242â (9)â à ]. An analysis of the Hirshfeld surface shows the important contributions made by Hâ¯H (35.9%) and Nâ¯H (26.2%) contacts to the overall surface, as well as notable contributions by Oâ¯H (9.9%), Câ¯H (8.7%), Câ¯C (7.3%) and Câ¯N (7.2%) contacts.
4-(4-Acetyl-5-methyl-1H-1,2,3-triazol-1-yl)benzo-nitrile: crystal structure and Hirshfeld surface analysis.
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作者:Zukerman-Schpector Julio, Dias Cássio da S, Schwab Ricardo S, Jotani Mukesh M, Tiekink Edward R T
| 期刊: | Acta Crystallographica Section E: Crystallographic Communications | 影响因子: | 0.500 |
| 时间: | 2018 | 起止号: | 2018 Aug 10; 74(Pt 9):1195-1200 |
| doi: | 10.1107/S2056989018010885 | ||
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