Zukerman-Schpector Julio, Dias Cássio da S, Schwab Ricardo S, Jotani Mukesh M, Tiekink Edward R T
Laboratório de Cristalografia, Esterodinâmica e Modelagem Molecular, Departamento de Química, Universidade Federal de São Carlos, 13565-905 São Carlos, SP, Brazil.
Departamento de Química, Universidade Federal de São Carlos, 13565-905 São Carlos, SP, Brazil.
Acta Crystallogr E Crystallogr Commun. 2018 Aug 10;74(Pt 9):1195-1200. doi: 10.1107/S2056989018010885. eCollection 2018 Sep 1.
The title compound, CHNO, comprises a central 1,2,3-triazole ring (r.m.s. deviation = 0.0030 Å) flanked by N-bound 4-cyano-phenyl and C-bound acetyl groups, which make dihedral angles of 54.64 (5) and 6.8 (3)° with the five-membered ring, indicating a twisted mol-ecule. In the crystal, the three-dimensional architecture is sustained by carbonyl-C=O⋯π(triazo-yl), cyano-C≡N⋯π(triazo-yl) (these inter-actions are shown to be attractive based on non-covalent inter-action plots) and π-π stacking inter-actions [inter-centroid separation = 3.9242 (9) Å]. An analysis of the Hirshfeld surface shows the important contributions made by H⋯H (35.9%) and N⋯H (26.2%) contacts to the overall surface, as well as notable contributions by O⋯H (9.9%), C⋯H (8.7%), C⋯C (7.3%) and C⋯N (7.2%) contacts.
标题化合物CHNO包含一个中心1,2,3 - 三唑环（均方根偏差 = 0.0030 Å），两侧分别为与氮相连的4 - 氰基苯基和与碳相连的乙酰基，它们与五元环的二面角分别为54.64 (5)°和6.8 (3)°，表明分子呈扭曲状。在晶体中，三维结构由羰基 - C=O⋯π（三唑基）、氰基 - C≡N⋯π（三唑基）相互作用（基于非共价相互作用图显示这些相互作用具有吸引力）以及π - π堆积相互作用[质心间距 = 3.9242 (9) Å]维持。对Hirshfeld表面的分析表明，H⋯H（35.9%）和N⋯H（26.2%）接触对整个表面有重要贡献，同时O⋯H（9.9%）、C⋯H（8.7%）、C⋯C（7.3%）和C⋯N（7.2%）接触也有显著贡献。
