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和Hirshfeld表面分析、晶体空洞、分子间相互作用能和能量框架。

Houda Lamssane , Amal Haoudi , Badr Eddine Kartah , Ahmed Mazzah , Joel T. Mague , Tuncer Hökelek , Youssef Kandri Rodi , Nada Kheira Sebbar
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引用次数: 0

摘要

标题分子C25H23BrN2O2为杯状构象,以明显皱褶的咪唑烷环为基底。在晶体中,弱C-H⋯O氢键和C-H⋯π(环)相互作用形成沿b轴方向延伸的分子螺旋链,这些螺旋链由跨反转中心的额外弱C-H⋯π(环)相互作用连接。晶体结构的Hirshfeld表面分析表明,对晶体堆积最重要的贡献是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。计算得到晶体空洞体积和自由空间百分比分别为251.24 Å3和11.71%,说明晶体填充物中不存在较大的空洞。对静电、色散和总能量框架的评价表明,色散能量对稳定性起主导作用。
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Crystal structure and Hirshfeld surface analyses, crystal voids, inter­molecular inter­action energies and energy frameworks of 3-benzyl-1-(3-bromoprop­yl)-5,5-di­phenyl­imidazolidine-2,4-dione
The title mol­ecule 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) inter­actions form helical chains of mol­ecules extending along the b-axis direction, which are linked by additional weak C—H⋯π(ring) inter­actions across inversion centres.
The title mol­ecule, C25H23BrN2O2, 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) inter­actions form helical chains of mol­ecules extending along the b-axis direction that are linked by additional weak C—H⋯π(ring) inter­actions 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%) inter­actions. The volume of the crystal voids and the percentage of free space were calculated to be 251.24 Å3 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.
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来源期刊
CiteScore
1.90
自引率
0.00%
发文量
351
审稿时长
3 weeks
期刊介绍: Acta Crystallographica Section E: Crystallographic Communications is the IUCr''s open-access structural communications journal. It provides a fast, simple and easily accessible publication mechanism for crystal structure determinations of inorganic, metal-organic and organic compounds. The electronic submission, validation, refereeing and publication facilities of the journal ensure rapid and high-quality publication of fully validated structures. The primary article category is Research Communications; these are peer-reviewed articles describing one or more structure determinations with appropriate discussion of the science.
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