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3-苄基-1-(3-溴丙基)-5,5-二苯基咪唑烷-2,4-二酮的晶体结构与 Hirshfeld 表面分析、晶体空隙、分子间相互作用能及能量框架

Crystal structure and Hirshfeld surface analyses, crystal voids, inter-molecular inter-action energies and energy frameworks of 3-benzyl-1-(3-bromoprop-yl)-5,5-di-phenyl-imidazolidine-2,4-dione.

作者信息

Lamssane Houda, Haoudi Amal, Kartah Badr Eddine, Mazzah Ahmed, Mague Joel T, Hökelek Tuncer, Kandri Rodi Youssef, Sebbar Nada Kheira

机构信息

Laboratory of Applied Organic Chemistry, Sidi Mohamed Ben Abdellah University, Faculty Of Science And Technology, Road Immouzer, BP 2202 Fez, Morocco.

Laboratory of Plant Chemistry Organic and Bioorganic Synthesis Faculty of Sciences Mohammed V University in Rabat 4 Avenue Ibn Battouta BP 1014 RP Morocco.

出版信息

Acta Crystallogr E Crystallogr Commun. 2024 Oct 4;80(Pt 11):1118-1124. doi: 10.1107/S2056989024009228. eCollection 2024 Oct 1.

DOI:10.1107/S2056989024009228
PMID:39712152
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11660471/
Abstract

The title mol-ecule, CHBrNO, adopts a cup shaped conformation with the distinctly ruffled imidazolidine ring as the base. In the crystal, weak C-H⋯O hydrogen bonds and C-H⋯π(ring) inter-actions form helical chains of mol-ecules extending along the -axis direction that are linked by additional weak C-H⋯π(ring) inter-actions across inversion centres. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (51.0%), C⋯H/H⋯C (21.3%), Br⋯H/H⋯Br (12.8%) and O⋯H/H⋯O (12.4%) inter-actions. The volume of the crystal voids and the percentage of free space were calculated to be 251.24 Å and 11.71%, respectively, showing that there is no large cavity in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the stabilization is dominated by the dispersion energy.

摘要

标题分子CHBrNO呈现出一种杯状构象，以明显褶皱的咪唑烷环作为底部。在晶体中，弱的C-H⋯O氢键和C-H⋯π(环)相互作用形成了沿c轴方向延伸的分子螺旋链，这些螺旋链通过跨越反演中心的额外弱C-H⋯π(环)相互作用相连。晶体结构的 Hirshfeld 表面分析表明，对晶体堆积最重要的贡献来自H⋯H（51.0%）、C⋯H/H⋯C（21.3%）、Br⋯H/H⋯Br（12.8%）和O⋯H/H⋯O（12.4%）相互作用。计算得出晶体空隙体积和自由空间百分比分别为251.24 Å和11.71%，表明晶体堆积中不存在大的空洞。对静电、色散和总能量框架的评估表明，稳定性主要由色散能主导。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e17b/11660471/5e690a16e8af/e-80-01118-fig11.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e17b/11660471/5e690a16e8af/e-80-01118-fig11.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e17b/11660471/53cd46f41ebc/e-80-01118-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e17b/11660471/8b279979c065/e-80-01118-fig2.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e17b/11660471/212ddd65f126/e-80-01118-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e17b/11660471/f7eab8d1c92c/e-80-01118-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e17b/11660471/251ed206e5f8/e-80-01118-fig7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e17b/11660471/61a90a8bfc9a/e-80-01118-fig8.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e17b/11660471/bc4b35af897e/e-80-01118-fig10.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e17b/11660471/5e690a16e8af/e-80-01118-fig11.jpg

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