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4-{[(蒽-9-基)甲基]氨基}-苯甲酸二甲基甲酰胺单溶剂合物的晶体结构与 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of 4-{[(anthracen-9-yl)meth-yl]amino}-benzoic acid di-methyl-formamide monosolvate.

作者信息

Ahmed Adeeba, Ahmad Aiman, Ahmad Musheer, Kalibabchuk Valentina A

机构信息

Department of Applied Chemistry, ZHCET, Aligarh Muslim University, Aligarh 202002 (UP), India.

Department of General Chemistry, O. O. Bohomolets National Medical University, Shevchenko Blvd. 13, 01601 Kiev, Ukraine.

出版信息

Acta Crystallogr E Crystallogr Commun. 2020 Apr 24;76(Pt 5):728-731. doi: 10.1107/S2056989020005393. eCollection 2020 May 1.

DOI:10.1107/S2056989020005393
PMID:32431941
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7199275/
Abstract

The title compound, CHNO·CHNO, was synthesized by condensation of an aromatic aldehyde with a secondary amine and subsequent reduction. It was crystallized from a di-methyl-formamide solution as a monosolvate, CHNO·CHNO. The aromatic mol-ecule is non-planar with a dihedral angle between the mean planes of the aniline moiety and the methyl anthracene moiety of 81.36 (8)°. The torsion angle of the C-CH-NH-C backbone is 175.9 (2)°. The crystal structure exhibits a three-dimensional supra-molecular network, resulting from hydrogen-bonding inter-actions between the carb-oxy-lic OH group and the solvent O atom as well as between the amine functionality and the O atom of the carb-oxy-lic group and additional C-H⋯π inter-actions. Hirshfeld surface analysis was performed to qu-antify the inter-molecular inter-actions.

摘要

标题化合物CHNO·CHNO是通过芳香醛与仲胺缩合并随后还原合成的。它从二甲基甲酰胺溶液中结晶为单溶剂合物CHNO·CHNO。芳香分子是非平面的，苯胺部分和甲基蒽部分的平均平面之间的二面角为81.36 (8)°。C-CH-NH-C主链的扭转角为175.9 (2)°。晶体结构呈现出三维超分子网络，这是由羧酸OH基团与溶剂O原子之间以及胺官能团与羧酸基团的O原子之间的氢键相互作用以及额外的C-H⋯π相互作用导致的。进行了 Hirshfeld 表面分析以量化分子间相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3626/7199275/4dc8be33e93a/e-76-00728-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3626/7199275/3099f4c6011e/e-76-00728-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3626/7199275/65a42c1d63c0/e-76-00728-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3626/7199275/eb6e82a8c7a6/e-76-00728-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3626/7199275/7fe9ab653eb0/e-76-00728-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3626/7199275/4dc8be33e93a/e-76-00728-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3626/7199275/3099f4c6011e/e-76-00728-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3626/7199275/65a42c1d63c0/e-76-00728-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3626/7199275/eb6e82a8c7a6/e-76-00728-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3626/7199275/7fe9ab653eb0/e-76-00728-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3626/7199275/4dc8be33e93a/e-76-00728-fig5.jpg

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