2-氨基-4-（4-甲氧基苯基）-6-氧代-1-苯基-1,4,5,6-四氢吡啶-3-甲腈的晶体结构与 Hirshfeld 表面分析
Crystal structure and Hirshfeld surface analysis of 2-amino-4-(4-meth-oxy-phen-yl)-6-oxo-1-phenyl-1,4,5,6-tetra-hydro-pyridine-3-carbo-nitrile.
作者信息
Asadov Khammed A, Khrustalev Victor N, Dobrokhotova Ekaterina V, Akkurt Mehmet, Huseynova Afet T, Akobirshoeva Anzurat A, Huseynov Elnur Z
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 Feb 22;78(Pt 3):330-335. doi: 10.1107/S205698902200175X. eCollection 2022 Feb 1.
The central tetra-hydro-pyridine ring of the title compound, CHNO, adopts a screw-boat conformation. In the crystal, strong C-H⋯O and N-H⋯N hydrogen bonds form dimers with (14) and (12) ring motifs, respectively, between consecutive mol-ecules along the -axis direction. Inter-molecular N-H⋯O and C-H⋯O hydrogen bonds connect these dimers, forming a three-dimensional network. C-H⋯π inter-actions and π-π stacking inter-actions contribute to the stabilization of the mol-ecular packing. A Hirshfeld surface analysis indicates that the contributions from the most prevalent inter-actions are H⋯H (47.1%), C⋯H/H⋯C (20.9%), O⋯H/H⋯O (15.3%) and N⋯H/H⋯N (11.4%).
标题化合物CHNO的中心四氢吡啶环呈螺旋船构象。在晶体中，强C-H⋯O和N-H⋯N氢键分别沿着轴方向在连续分子之间形成具有(14)和(12)环模式的二聚体。分子间的N-H⋯O和C-H⋯O氢键连接这些二聚体，形成三维网络。C-H⋯π相互作用和π-π堆积相互作用有助于分子堆积的稳定。 Hirshfeld表面分析表明，最普遍相互作用的贡献为H⋯H(47.1%)、C⋯H/H⋯C(20.9%)、O⋯H/H⋯O(15.3%)和N⋯H/H⋯N(11.4%)。
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