Houda Lamssane , Amal Haoudi , Badr Eddine Kartah , Ahmed Mazzah , Joel T. Mague , Tuncer Hökelek , Youssef Kandri Rodi , Nada Kheira Sebbar
{"title":"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。","authors":"Houda Lamssane , Amal Haoudi , Badr Eddine Kartah , Ahmed Mazzah , Joel T. Mague , Tuncer Hökelek , Youssef Kandri Rodi , Nada Kheira Sebbar","doi":"10.1107/S2056989024009228","DOIUrl":null,"url":null,"abstract":"<div><div>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 <em>b</em>-axis direction, which are linked by additional weak C—H⋯π(ring) interactions across inversion centres.</div></div><div><div>The title molecule, C<sub>25</sub>H<sub>23</sub>BrN<sub>2</sub>O<sub>2</sub>, 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 <em>b</em>-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 Å<sup>3</sup> 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.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 11","pages":"Pages 1118-1124"},"PeriodicalIF":0.5000,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660471/pdf/","citationCount":"0","resultStr":"{\"title\":\"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\",\"authors\":\"Houda Lamssane , Amal Haoudi , Badr Eddine Kartah , Ahmed Mazzah , Joel T. Mague , Tuncer Hökelek , Youssef Kandri Rodi , Nada Kheira Sebbar\",\"doi\":\"10.1107/S2056989024009228\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>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 <em>b</em>-axis direction, which are linked by additional weak C—H⋯π(ring) interactions across inversion centres.</div></div><div><div>The title molecule, C<sub>25</sub>H<sub>23</sub>BrN<sub>2</sub>O<sub>2</sub>, 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 <em>b</em>-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 Å<sup>3</sup> 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.</div></div>\",\"PeriodicalId\":7367,\"journal\":{\"name\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"volume\":\"80 11\",\"pages\":\"Pages 1118-1124\"},\"PeriodicalIF\":0.5000,\"publicationDate\":\"2024-10-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660471/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/org/science/article/pii/S205698902400255X\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CRYSTALLOGRAPHY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Crystallographica Section E: Crystallographic Communications","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/org/science/article/pii/S205698902400255X","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}
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.
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.