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":"<div><div>The crystal structure of 4-amino-3,5-dichloropyridine was determined by single-crystal X-ray diffraction technique and its molecular interactions were investigated.</div></div><div><div>The title compound, C<sub>5</sub>H<sub>4</sub>Cl<sub>2</sub>N<sub>2</sub>, crystallizes with one molecule in the asymmetric unit. In the crystal, the molecular entities are assembled through strong N—H⋯N hydrogen bonding, forming supramolecular chains extending along the <em>b-</em>axis direction. These chains are interconnected by offset π–π stacking interactions and consolidated by halogen–π interactions. The molecular interactions were quantified 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%) interactions. Energy framework analysis using the CE-B3LYP/6–31 G(d,p) basis set revealed that Coulombic interactions make a considerable contribution to the total energy and crystal packing.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (202KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"9 11","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11618866/pdf/","citationCount":"0","resultStr":"{\"title\":\"4-Amino-3,5-dichloropyridine\",\"authors\":\"Thankappan Ramalakshmi Anantheeswary , Sundaramoorthy Gomathi , Ramu Shyamaladevi , Samson Jegan Jennifer , Ibrahim Abdul Razak\",\"doi\":\"10.1107/S2414314624011209\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The crystal structure of 4-amino-3,5-dichloropyridine was determined by single-crystal X-ray diffraction technique and its molecular interactions were investigated.</div></div><div><div>The title compound, C<sub>5</sub>H<sub>4</sub>Cl<sub>2</sub>N<sub>2</sub>, crystallizes with one molecule in the asymmetric unit. In the crystal, the molecular entities are assembled through strong N—H⋯N hydrogen bonding, forming supramolecular chains extending along the <em>b-</em>axis direction. These chains are interconnected by offset π–π stacking interactions and consolidated by halogen–π interactions. The molecular interactions were quantified 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%) interactions. Energy framework analysis using the CE-B3LYP/6–31 G(d,p) basis set revealed that Coulombic interactions make a considerable contribution to the total energy and crystal packing.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (202KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>\",\"PeriodicalId\":94324,\"journal\":{\"name\":\"IUCrData\",\"volume\":\"9 11\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-11-01\",\"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://www.sciencedirect.com/org/science/article/pii/S2414314624001019\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"IUCrData","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/org/science/article/pii/S2414314624001019","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
The crystal structure of 4-amino-3,5-dichloropyridine was determined by single-crystal X-ray diffraction technique and its molecular interactions were investigated.
The title compound, C5H4Cl2N2, crystallizes with one molecule in the asymmetric unit. In the crystal, the molecular entities are assembled through strong N—H⋯N hydrogen bonding, forming supramolecular chains extending along the b-axis direction. These chains are interconnected by offset π–π stacking interactions and consolidated by halogen–π interactions. The molecular interactions were quantified 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%) interactions. Energy framework analysis using the CE-B3LYP/6–31 G(d,p) basis set revealed that Coulombic interactions make a considerable contribution to the total energy and crystal packing.
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