{"title":"(E)-2-[(芘-1-基甲基)氨基]-乙醇的晶体结构和赫希菲尔德表面分析、晶体空洞、相互作用能计算和能量框架。","authors":"Naser E. Eltayeb , Tuncer Hökelek , Jamal Lasri","doi":"10.1107/S2056989025004451","DOIUrl":null,"url":null,"abstract":"<div><div>The title compound contains a pyrene ring system consisting of four fused benzene rings arranged in a planar configuration. In the crystal, intermolecular O—H⋯N hydrogen bonds link the molecules into infinite chains along the <em>c</em>- axis direction. π–π stacking interactions between the benzene rings of adjacent molecules help to consolidate the three-dimensional architecture.</div></div><div><div>The title compound, C<sub>19</sub>H<sub>15</sub>NO, contains a pyrene ring system, consisting of four fused benzene rings arranged in a planar configuration. In the crystal, intermolecular O—H⋯N hydrogen bonds link the molecules into infinite chains along the <em>c</em>-axis direction. π–π stacking interactions between the benzene rings of adjacent molecules help to consolidate the three-dimensional architecture. A Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯H (56.4%), H⋯C/C⋯H (16.6%) and C⋯C (15.8%) interactions. The volume of the crystal voids and the percentage of free space were calculated to be 76.07 Å<sup>3</sup> and 5.79%, showing that there is no large cavity in the crystal packing. An evaluation of the electrostatic, dispersion and total energy frameworks indicates that the dispersion energy contribution is dominant while hydrogen bonding, π⋯π and van der Waals interactions are the dominant interactions in the crystal packing.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 7","pages":"Pages 595-599"},"PeriodicalIF":0.6000,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Crystal structure and Hirshfeld surface analyses, crystal voids, interaction energy calculations and energy frameworks of (E)-2-[(pyren-1-ylmethylidene)amino]ethanol\",\"authors\":\"Naser E. Eltayeb , Tuncer Hökelek , Jamal Lasri\",\"doi\":\"10.1107/S2056989025004451\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The title compound contains a pyrene ring system consisting of four fused benzene rings arranged in a planar configuration. In the crystal, intermolecular O—H⋯N hydrogen bonds link the molecules into infinite chains along the <em>c</em>- axis direction. π–π stacking interactions between the benzene rings of adjacent molecules help to consolidate the three-dimensional architecture.</div></div><div><div>The title compound, C<sub>19</sub>H<sub>15</sub>NO, contains a pyrene ring system, consisting of four fused benzene rings arranged in a planar configuration. In the crystal, intermolecular O—H⋯N hydrogen bonds link the molecules into infinite chains along the <em>c</em>-axis direction. π–π stacking interactions between the benzene rings of adjacent molecules help to consolidate the three-dimensional architecture. A Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯H (56.4%), H⋯C/C⋯H (16.6%) and C⋯C (15.8%) interactions. The volume of the crystal voids and the percentage of free space were calculated to be 76.07 Å<sup>3</sup> and 5.79%, showing that there is no large cavity in the crystal packing. An evaluation of the electrostatic, dispersion and total energy frameworks indicates that the dispersion energy contribution is dominant while hydrogen bonding, π⋯π and van der Waals interactions are the dominant interactions in the crystal packing.</div></div>\",\"PeriodicalId\":7367,\"journal\":{\"name\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"volume\":\"81 7\",\"pages\":\"Pages 595-599\"},\"PeriodicalIF\":0.6000,\"publicationDate\":\"2025-07-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"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/S2056989025001197\",\"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/S2056989025001197","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, interaction energy calculations and energy frameworks of (E)-2-[(pyren-1-ylmethylidene)amino]ethanol
The title compound contains a pyrene ring system consisting of four fused benzene rings arranged in a planar configuration. In the crystal, intermolecular O—H⋯N hydrogen bonds link the molecules into infinite chains along the c- axis direction. π–π stacking interactions between the benzene rings of adjacent molecules help to consolidate the three-dimensional architecture.
The title compound, C19H15NO, contains a pyrene ring system, consisting of four fused benzene rings arranged in a planar configuration. In the crystal, intermolecular O—H⋯N hydrogen bonds link the molecules into infinite chains along the c-axis direction. π–π stacking interactions between the benzene rings of adjacent molecules help to consolidate the three-dimensional architecture. A Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯H (56.4%), H⋯C/C⋯H (16.6%) and C⋯C (15.8%) interactions. The volume of the crystal voids and the percentage of free space were calculated to be 76.07 Å3 and 5.79%, showing that there is no large cavity in the crystal packing. An evaluation of the electrostatic, dispersion and total energy frameworks indicates that the dispersion energy contribution is dominant while hydrogen bonding, π⋯π and van der Waals interactions are the dominant interactions in the crystal packing.
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.