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()-2-{[(2,4-二甲基苯基)亚氨基]甲基}-4-甲基苯酚的晶体结构与 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of ()-2-{[(2,4-di-methyl-phen-yl)imino]-meth-yl}-4-methyl-phenol.

作者信息

Kansiz Sevgi, Gul Adem, Dege Necmi, Agar Erbil, Saif Eiad

机构信息

Samsun University, Faculty of Engineering, Department of Fundamental Sciences, 55420, Samsun, Turkey.

Akay Pharma Medicine and Health Products Industries & Trade, 34000, Istanbul, Turkey.

出版信息

Acta Crystallogr E Crystallogr Commun. 2021 Oct 13;77(Pt 11):1087-1090. doi: 10.1107/S2056989021010215. eCollection 2021 Nov 1.

Abstract

The title compound, CHNO, is a Schiff base that exists in the enol-imine tautomeric form and adopts a configuration. The mol-ecule is non-planar, with the twisted rings making a dihedral angle of 39.92 (4)°. The intra-molecular O-H⋯N hydrogen bond forms an (6) ring motif. In the crystal, mol-ecules are linked by C-H⋯π inter-actions and very weak π-π stacking inter-actions also help to consolidate the crystal packing. A Hirshfeld surface analysis was performed to investigate the contributions of different inter-molecular contacts within the supra-molecular structure. The major contributions are from H⋯H (65%), C⋯H (19.2%) and O⋯H (6.6%) inter-actions.

摘要

标题化合物CHNO是一种席夫碱,以烯醇-亚胺互变异构形式存在并采用一种构型。分子是非平面的,扭曲的环形成39.92 (4)°的二面角。分子内的O-H⋯N氢键形成一个(6)环基序。在晶体中,分子通过C-H⋯π相互作用相连,非常弱的π-π堆积相互作用也有助于巩固晶体堆积。进行了 Hirshfeld 表面分析以研究超分子结构内不同分子间接触的贡献。主要贡献来自H⋯H(65%)、C⋯H(19.2%)和O⋯H(6.6%)相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e8dd/8587990/b281723d403f/e-77-01087-fig1.jpg

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