3-氨基-1-氧代-2,6,8-三苯基-1,2,7,8-四氢异喹啉-4-甲腈的晶体结构与 Hirshfeld 表面分析
Crystal structure and Hirshfeld surface analysis of 3-amino-1-oxo-2,6,8-triphenyl-1,2,7,8-tetra-hydro-iso-quinoline-4-carbo-nitrile.
作者信息
Naghiyev Farid N, Grishina Maria M, Khrustalev Victor N, Khalilov Ali N, Akkurt Mehmet, Akobirshoeva Anzurat A, 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. 2021 Jan 29;77(Pt 2):195-199. doi: 10.1107/S2056989021000785. eCollection 2021 Feb 1.
Abstract
In the title compound, CHNO, the 1,2-di-hydro-pyridine ring of the 1,2,7,8-tetra-hydro-iso-quinoline ring system is planar as expected, while the cyclo-hexa-1,3-diene ring has a twist-boat conformation, with Cremer-Pople parameters = 0.367 (2) A, θ = 117.3 (3)° and φ = 327.3 (4)°. The dihedral angles between the best planes through the iso-quinoline ring system and the three phenyl rings are 81.69 (12), 82.45 (11) and 47.36 (10)°. In the crystal, mol-ecules are linked N-H⋯O and C-H⋯N hydrogen bonds, forming a three-dimensional network. Furthermore, the crystal packing is dominated by C-H⋯π bonds with a strong inter-action involving the phenyl H atoms. The role of the inter-molecular inter-actions in the crystal packing was clarified using Hirshfeld surface analysis, and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H⋯H (46.0%), C⋯H/H⋯C (35.1%) and N⋯H/H⋯N (10.5%) contacts.
摘要
在标题化合物CHNO中，1,2,7,8-四氢异喹啉环系的1,2-二氢吡啶环如预期那样呈平面状，而环己-1,3-二烯环具有扭船构象，其Cremer-Pople参数为 = 0.367 (2) Å，θ = 117.3 (3)°，φ = 327.3 (4)°。通过异喹啉环系的最佳平面与三个苯环之间的二面角分别为81.69 (12)、82.45 (11)和47.36 (10)°。在晶体中，分子通过N-H⋯O和C-H⋯N氢键相连，形成三维网络。此外，晶体堆积以C-H⋯π键为主，其中涉及苯基H原子的相互作用较强。利用Hirshfeld表面分析阐明了分子间相互作用在晶体堆积中的作用，二维指纹图谱表明，对晶体堆积最重要贡献来自H⋯H（46.0%）、C⋯H/H⋯C（35.1%）和N⋯H/H⋯N（10.5%）接触。
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