Thankappan Ramalakshmi Anantheeswary, Sundaramoorthy Gomathi, Ramu Shyamaladevi, Samson Jegan Jennifer, Ibrahim Abdul Razak
{"title":"4-Amino-3,5-di-chloro-pyridine.","authors":"Thankappan Ramalakshmi Anantheeswary, Sundaramoorthy Gomathi, Ramu Shyamaladevi, Samson Jegan Jennifer, Ibrahim Abdul Razak","doi":"10.1107/S2414314624011209","DOIUrl":null,"url":null,"abstract":"<p><p>The title compound, C<sub>5</sub>H<sub>4</sub>Cl<sub>2</sub>N<sub>2</sub>, crystallizes with one mol-ecule in the asymmetric unit. In the crystal, the mol-ecular entities are assembled through strong N-H⋯N hydrogen bonding, forming supra-molecular chains extending along the <i>b-</i>axis direction. These chains are inter-connected by offset π-π stacking inter-actions and consolidated by halogen-π inter-actions. The mol-ecular inter-actions were qu-anti-fied by Hirshfeld surface analysis, showing the significant contributions of Cl⋯H/H⋯Cl (40.1%), H⋯H (15.7%) and N⋯H / H⋯N (13.1%) inter-actions. Energy framework analysis using the CE-B3LYP/6-31 G(d,p) basis set revealed that Coulombic inter-actions make a considerable contribution to the total energy and crystal packing.</p>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 Pt 11","pages":"x241120"},"PeriodicalIF":0.0000,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11618866/pdf/","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"IUCrData","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1107/S2414314624011209","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/11/1 0:00:00","PubModel":"eCollection","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
Abstract
The title compound, C5H4Cl2N2, crystallizes with one mol-ecule in the asymmetric unit. In the crystal, the mol-ecular entities are assembled through strong N-H⋯N hydrogen bonding, forming supra-molecular chains extending along the b-axis direction. These chains are inter-connected by offset π-π stacking inter-actions and consolidated by halogen-π inter-actions. The mol-ecular inter-actions were qu-anti-fied by Hirshfeld surface analysis, showing the significant contributions of Cl⋯H/H⋯Cl (40.1%), H⋯H (15.7%) and N⋯H / H⋯N (13.1%) inter-actions. Energy framework analysis using the CE-B3LYP/6-31 G(d,p) basis set revealed that Coulombic inter-actions make a considerable contribution to the total energy and crystal packing.
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
