{"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}
引用次数: 0
Abstract
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.
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