2-(4-溴苯基)-4-甲基-6-氧代-1-苯基-1,6-二氢吡啶-3-甲腈的晶体结构与 Hirshfeld 表面分析
Crystal structure and Hirshfeld surface analysis of 2-(4-bromo-phen-yl)-4-methyl-6-oxo-1-phenyl-1,6-di-hydro-pyridine-3-carbo-nitrile.
作者信息
Naghiyev Farid N, Khrustalev Victor N, Dobrokhotova Ekaterina V, Akkurt Mehmet, Khalilov Ali N, Bhattarai Ajaya, Mamedov İbrahim G
机构信息
Department of Chemistry, Baku State University, Z. Khalilov str. 23, Az, 1148, Baku, Azerbaijan.
Peoples' Friendship University of Russia (RUDN University), Miklukho-Maklay St., 6, Moscow, 117198, Russian Federation.
出版信息
Acta Crystallogr E Crystallogr Commun. 2022 Jul 5;78(Pt 8):761-765. doi: 10.1107/S2056989022006466. eCollection 2022 Aug 1.
In the title compound, CHBrNO, the pyridine ring is essentially planar [maximum deviation = 0.024 (4) Å for the N atom] and makes dihedral angles of 74.6 (2) and 65.8 (2)°, respectively, with the phenyl and bromo-phenyl rings, which subtend a dihedral angle of 63.1 (2)°. In the crystal, mol-ecules are connected along the -axis direction C-Br⋯π inter-actions, generating zigzag chains parallel to the (010) plane. C-H⋯N and C-H⋯O hydrogen-bonding inter-actions further connect the mol-ecules, forming a three-dimensional network and reinforcing the mol-ecular packing. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (36.2%), C⋯H/H⋯C (21.6%), N⋯H/H⋯N (12.2%), and Br⋯H/H⋯Br (10.8%) inter-actions.
在标题化合物CHBrNO中，吡啶环基本呈平面状（N原子的最大偏差为0.024 (4) Å），与苯环和溴苯环的二面角分别为74.6 (2)°和65.8 (2)°，苯环和溴苯环之间的二面角为63.1 (2)°。在晶体中，分子沿c轴方向通过C—Br⋯π相互作用相连，形成平行于(010)平面的锯齿链。C—H⋯N和C—H⋯O氢键相互作用进一步连接分子，形成三维网络并加强了分子堆积。 Hirshfeld表面分析表明，对晶体堆积贡献最大的是H⋯H（36.2%）、C⋯H/H⋯C（21.6%）、N⋯H/H⋯N（12.2%）和Br⋯H/H⋯Br（10.8%）相互作用。
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