{"title":"3-(吡咯烷-1-羰基)-2H-色烯-2-酮的晶体结构和希尔施菲尔德表面分析","authors":"F. Odame, T. Madanhire, E. C. Hosten","doi":"10.1134/S0022476624070035","DOIUrl":null,"url":null,"abstract":"<p>The crystal X-ray structure of 3-(pyrrolidine-1-carbonyl)-<i>2H</i>-chromen-2-one (<b>1</b>) has been presented. The compound crystallizes in the triclinic space group <span>\\(P\\bar{1}\\)</span> with two molecules in the unit cell characterized by unit cell parameters <i>a</i> = 7.8547(5) Å, <i>b</i> = 9.0159(5) Å, <i>c</i> = 9.1516(5) Ǻ, α = 76.623(2)°, β = 89.546(3)° and γ = 67.626(2)°. The experimental bond lengths and bond angles have been compared with DFT computed results. The Hirshfeld surface analysis of the compound has been presented.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 7","pages":"1305 - 1316"},"PeriodicalIF":1.2000,"publicationDate":"2024-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Crystal Structure and Hirshfeld Surface Analysis of 3-(pyrrolidine-1-carbonyl)-2H-Chromen-2-One\",\"authors\":\"F. Odame, T. Madanhire, E. C. Hosten\",\"doi\":\"10.1134/S0022476624070035\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>The crystal X-ray structure of 3-(pyrrolidine-1-carbonyl)-<i>2H</i>-chromen-2-one (<b>1</b>) has been presented. The compound crystallizes in the triclinic space group <span>\\\\(P\\\\bar{1}\\\\)</span> with two molecules in the unit cell characterized by unit cell parameters <i>a</i> = 7.8547(5) Å, <i>b</i> = 9.0159(5) Å, <i>c</i> = 9.1516(5) Ǻ, α = 76.623(2)°, β = 89.546(3)° and γ = 67.626(2)°. The experimental bond lengths and bond angles have been compared with DFT computed results. The Hirshfeld surface analysis of the compound has been presented.</p>\",\"PeriodicalId\":668,\"journal\":{\"name\":\"Journal of Structural Chemistry\",\"volume\":\"65 7\",\"pages\":\"1305 - 1316\"},\"PeriodicalIF\":1.2000,\"publicationDate\":\"2024-07-26\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Structural Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1134/S0022476624070035\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, INORGANIC & NUCLEAR\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Structural Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1134/S0022476624070035","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
引用次数: 0
摘要
Abstract The crystal X-ray structure of 3-(pyrrolidine-1-carbonyl)-2H-chromen-2-one (1) has been presented.该化合物在三linic 空间群（P\bar{1}\）中结晶，单胞中有两个分子，单胞参数为 a = 7.8547(5) Å, b = 9.0159(5) Å, c = 9.1516(5) Ǻ, α = 76.623(2)°, β = 89.546(3)° 和 γ = 67.626(2)° 。实验键长和键角与 DFT 计算结果进行了比较。还对该化合物进行了 Hirshfeld 表面分析。
Crystal Structure and Hirshfeld Surface Analysis of 3-(pyrrolidine-1-carbonyl)-2H-Chromen-2-One
The crystal X-ray structure of 3-(pyrrolidine-1-carbonyl)-2H-chromen-2-one (1) has been presented. The compound crystallizes in the triclinic space group \(P\bar{1}\) with two molecules in the unit cell characterized by unit cell parameters a = 7.8547(5) Å, b = 9.0159(5) Å, c = 9.1516(5) Ǻ, α = 76.623(2)°, β = 89.546(3)° and γ = 67.626(2)°. The experimental bond lengths and bond angles have been compared with DFT computed results. The Hirshfeld surface analysis of the compound has been presented.
期刊介绍：
Journal is an interdisciplinary publication covering all aspects of structural chemistry, including the theory of molecular structure and chemical bond; the use of physical methods to study the electronic and spatial structure of chemical species; structural features of liquids, solutions, surfaces, supramolecular systems, nano- and solid materials; and the crystal structure of solids.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
