{"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":1,"journal":{"name":"Accounts of Chemical Research","volume":null,"pages":null},"PeriodicalIF":16.4000,"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\":1,\"journal\":{\"name\":\"Accounts of Chemical Research\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":16.4000,\"publicationDate\":\"2024-07-26\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Accounts of Chemical Research\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1134/S0022476624070035\",\"RegionNum\":1,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Accounts of Chemical Research","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1134/S0022476624070035","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","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：
Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance.
Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.
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