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(2,7-二乙氧基萘-1,8-二基)双[(4-溴苯基)甲酮]的晶体结构和 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of (2,7-di-eth-oxy-naphthalene-1,8-di-yl)bis-[(4-bromophen-yl)methanone].

作者信息

Li Kun, Yao Jiali, Iitsuka Hiroaki, Yonezawa Noriyuki, Okamoto Akiko

机构信息

Department of Organic and Polymer Materials Chemistry Tokyo University of Agriculture and Technology 2-24-16 Nakamachi Koganei Tokyo 184-8588 Japan.

出版信息

Acta Crystallogr E Crystallogr Commun. 2024 Nov 22;80(Pt 12):1313-1317. doi: 10.1107/S205698902401123X. eCollection 2024 Nov 1.

DOI:10.1107/S205698902401123X
PMID:39906771
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11789185/
Abstract

The title compound, CHBrO, crystallizes in the monoclinic space group 2/ at 193 K. The two 4-bromo-benzoyl groups are attached in a non-coplanar fashion to the naphthalene ring system and are oriented in opposite directions. The two 4-bromo-benzene rings are tilted almost symmetrically with respect to the naphthalene ring system. The crystal packing features several kinds of non-classical hydrogen bonds such as C-H⋯ ( = polar atom), in which the C-H group acts as a hydrogen-atom donor, and C-H⋯π inter-actions. The two-dimensional fingerprint plots generated in a Hirshfeld surface analysis show non-classical hydrogen bonding with short contacts involving the bromo group.

摘要

标题化合物CHBrO在193 K下结晶于单斜空间群2/ 。两个4-溴苯甲酰基以非共面方式连接到萘环体系上，且方向相反。两个4-溴苯环相对于萘环体系几乎对称倾斜。晶体堆积具有多种非经典氢键，如C-H⋯（=极性原子），其中C-H基团作为氢原子供体，以及C-H⋯π相互作用。在 Hirshfeld 表面分析中生成的二维指纹图谱显示存在涉及溴基团的短接触的非经典氢键。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3c74/11789185/6cc22afca01c/e-80-01313-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3c74/11789185/2976a728d8b8/e-80-01313-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3c74/11789185/4361d1bd316d/e-80-01313-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3c74/11789185/cf20e7113df5/e-80-01313-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3c74/11789185/720318923cea/e-80-01313-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3c74/11789185/6cc22afca01c/e-80-01313-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3c74/11789185/2976a728d8b8/e-80-01313-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3c74/11789185/4361d1bd316d/e-80-01313-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3c74/11789185/cf20e7113df5/e-80-01313-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3c74/11789185/720318923cea/e-80-01313-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3c74/11789185/6cc22afca01c/e-80-01313-fig5.jpg

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