4-苄基-1-(4-硝基苯基)-1H-1,2,3-三唑：晶体结构与 Hirshfeld 分析
4-Benzyl-1-(4-nitro-phen-yl)-1-1,2,3-triazole: crystal structure and Hirshfeld analysis.
作者信息
Zukerman-Schpector Julio, Dallasta Pedroso Sofia, Sousa Madureira Lucas, Weber Paixão Márcio, Ali Akbar, Tiekink Edward R T
机构信息
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.
出版信息
Acta Crystallogr E Crystallogr Commun. 2017 Oct 20;73(Pt 11):1716-1720. doi: 10.1107/S2056989017014748. eCollection 2017 Nov 1.
The mol-ecule in the title compound, CHNO, has a twisted -shape with the dihedral angle between the aromatic rings of the N-bound benzene and C-bound benzyl groups being 70.60 (9)°. The nitro group is co-planar with the benzene ring to which it is connected [C-C-N-O torsion angle = 0.4 (3)°]. The three-dimensional packing is stabilized by a combination of methyl-ene-C-H⋯O(nitro), methyl-ene-C-H⋯π(phen-yl), phenyl-C-H⋯π(triazol-yl) and nitro-O⋯π(nitro-benzene) inter-actions, along with weak π(triazol-yl)-π(nitrobenzene) contacts [inter-centroid distance = 3.8386 (10) Å]. The importance of the specified inter-molecular contacts has been verified by an analysis of the calculated Hirshfeld surface.
标题化合物CHNO中的分子呈扭曲形状，与氮相连的苯环和与碳相连的苄基的芳环之间的二面角为70.60 (9)°。硝基与它所连接的苯环共面[C-C-N-O扭转角 = 0.4 (3)°]。三维堆积通过亚甲基-C-H⋯O（硝基）、亚甲基-C-H⋯π（苯基）、苯基-C-H⋯π（三唑基）和硝基-O⋯π（硝基苯）相互作用以及弱的π（三唑基）-π（硝基苯）接触[质心间距 = 3.8386 (10) Å]得以稳定。通过对计算得到的 Hirshfeld 表面的分析，验证了特定分子间接触的重要性。
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