{"title":"C-H·O、C-H·π、π·π和S·π相互作用在3-（苯基亚砜基）- 2h - chromen2 -one晶体中的相对重要性","authors":"Provash Joarddar, Goutam Biswas, Atish Dipankar Jana, Sasthi Charan Halder, Sandip Kundu","doi":"10.1007/s11224-025-02467-w","DOIUrl":null,"url":null,"abstract":"<div><p>Coumarin-based molecules have found important applications in various fields. Present paper explores the X-ray crystal structure and DFT computational studies of a new coumarin-based molecule 3-(phenylsulfinyl)-2H-chromen-2-one. The molecule assumes an “L”-shaped conformation due to intra-molecualr interaction. Various weak intermolecular interactions like C–H‧‧‧O, C–H‧‧‧π and S‧‧‧π interactions play a role in the crystal packing. The present paper explores the relative importance of C–H‧‧‧O, C–H‧‧‧π and S‧‧‧π interactions in the crystal packing of 3-(phenylsulfinyl)-2H-chromen-2-one. An investigation of intermolecular interactions and crystal packing through Hirshfeld surface analysis reveals that the maximum of the close contacts are due to weak interactions.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"36 4","pages":"1445 - 1455"},"PeriodicalIF":2.2000,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"On relative importance of C–H‧‧‧O, C–H‧‧‧π, π‧‧‧π and S‧‧‧π interactions in the crystal of 3-(phenylsulfinyl)-2H-chromen-2-one\",\"authors\":\"Provash Joarddar, Goutam Biswas, Atish Dipankar Jana, Sasthi Charan Halder, Sandip Kundu\",\"doi\":\"10.1007/s11224-025-02467-w\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Coumarin-based molecules have found important applications in various fields. Present paper explores the X-ray crystal structure and DFT computational studies of a new coumarin-based molecule 3-(phenylsulfinyl)-2H-chromen-2-one. The molecule assumes an “L”-shaped conformation due to intra-molecualr interaction. Various weak intermolecular interactions like C–H‧‧‧O, C–H‧‧‧π and S‧‧‧π interactions play a role in the crystal packing. The present paper explores the relative importance of C–H‧‧‧O, C–H‧‧‧π and S‧‧‧π interactions in the crystal packing of 3-(phenylsulfinyl)-2H-chromen-2-one. An investigation of intermolecular interactions and crystal packing through Hirshfeld surface analysis reveals that the maximum of the close contacts are due to weak interactions.</p></div>\",\"PeriodicalId\":780,\"journal\":{\"name\":\"Structural Chemistry\",\"volume\":\"36 4\",\"pages\":\"1445 - 1455\"},\"PeriodicalIF\":2.2000,\"publicationDate\":\"2025-02-05\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Structural Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s11224-025-02467-w\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Structural Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s11224-025-02467-w","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
On relative importance of C–H‧‧‧O, C–H‧‧‧π, π‧‧‧π and S‧‧‧π interactions in the crystal of 3-(phenylsulfinyl)-2H-chromen-2-one
Coumarin-based molecules have found important applications in various fields. Present paper explores the X-ray crystal structure and DFT computational studies of a new coumarin-based molecule 3-(phenylsulfinyl)-2H-chromen-2-one. The molecule assumes an “L”-shaped conformation due to intra-molecualr interaction. Various weak intermolecular interactions like C–H‧‧‧O, C–H‧‧‧π and S‧‧‧π interactions play a role in the crystal packing. The present paper explores the relative importance of C–H‧‧‧O, C–H‧‧‧π and S‧‧‧π interactions in the crystal packing of 3-(phenylsulfinyl)-2H-chromen-2-one. An investigation of intermolecular interactions and crystal packing through Hirshfeld surface analysis reveals that the maximum of the close contacts are due to weak interactions.
期刊介绍：
Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry.
We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
