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1-(2,4-二甲基苯基)-4-(4-甲氧基苯基)萘的晶体结构、 Hirshfeld表面分析及能量框架

Crystal structure and Hirshfeld surface analysis and energy frameworks of 1-(2,4-di-methyl-phen-yl)-4-(4-meth-oxy-phen-yl)naphthalene.

作者信息

Mohamooda Sumaya U, KarunaKaran J, Biruntha K, MohanaKrishnan A K, Usha G

机构信息

Department of Physics, Bharathi Women's College (A), Chennai-108, Tamilnadu, India.

Department of Organic Chemistry, University of Madras, Chennai-25, Tamilnadu, India.

出版信息

Acta Crystallogr E Crystallogr Commun. 2018 Jun 8;74(Pt 7):939-943. doi: 10.1107/S2056989018008332. eCollection 2018 Jul 1.

Abstract

In the title compound, CHO, the two rings of the naphthalene system are inclined to each other by 3.06 (15)°. The mean plane of the naphthalene ring system makes a dihedral angle of 65.24 (12)° with the di-methyl-phenyl ring and 55.82 (12)° with the meth-oxy-phenyl ring. The di-methyl-phenyl ring is inclined to the meth-oxy-phenyl ring by 59.28 (14)°. In the crystal, adjacent mol-ecules are linked C-H⋯π inter-actions, forming chains along [100]. Using Hirshfeld surface and two-dimensional fingerprint plots, the presence of short inter-molecular inter-actions in the crystal structure were analysed. The inter-molecular inter-action energies were also calculated and their distribution over the crystal structure was visualized graphically using energy frameworks.

摘要

在标题化合物CHO中,萘系的两个环相互倾斜3.06 (15)°。萘环系的平均平面与二甲基苯基环的二面角为65.24 (12)°,与甲氧基苯基环的二面角为55.82 (12)°。二甲基苯基环与甲氧基苯基环倾斜59.28 (14)°。在晶体中,相邻分子通过C-H⋯π相互作用相连,沿[100]形成链。利用Hirshfeld表面和二维指纹图谱分析了晶体结构中短程分子间相互作用的存在情况。还计算了分子间相互作用能,并使用能量框架以图形方式直观显示了它们在晶体结构上的分布。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7ed9/6038635/4f99b604a27d/e-74-00939-fig1.jpg

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