Lily Samson , Lydia Banwart , Sajan Silwal , Marcus R. Bond
{"title":"5-Methyl-2-nitro-aniline。","authors":"Lily Samson , Lydia Banwart , Sajan Silwal , Marcus R. Bond","doi":"10.1107/S2414314625007473","DOIUrl":null,"url":null,"abstract":"<div><div>The short C—NH<sub>2</sub> bond length of 1.3469 (12) Å in the title molecule is indicative of substantial involvement of the aniline N-atom in the aromatic π bonding system of the ring. In the extended structure, N—H⋯O hydrogen bonds link the molecules into [001] tapes, which aggregate into zipper-like folded ribbons. Layers of parallel ribbons stack along <em>a</em> to complete the structure.</div></div><div><div>The bond lengths and angles within the title molecule, C<sub>7</sub>H<sub>8</sub>N<sub>2</sub>O<sub>2</sub>, conform to average values for other 5-substituted-2-nitroanilines, and with those calculated by a DFT geometry optimization. The short C—NH<sub>2</sub> bond length of 1.3469 (12) Å is indicative of substantial involvement of the aniline N-atom in the aromatic π bonding system of the ring. In the extended structure, N—H⋯O hydrogen bonds link the molecules into [001] tapes, which aggregate into zipper-like folded ribbons. Layers of parallel ribbons stack along <em>a</em> to complete the structure.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (254KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 8","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"5-Methyl-2-nitroaniline\",\"authors\":\"Lily Samson , Lydia Banwart , Sajan Silwal , Marcus R. Bond\",\"doi\":\"10.1107/S2414314625007473\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The short C—NH<sub>2</sub> bond length of 1.3469 (12) Å in the title molecule is indicative of substantial involvement of the aniline N-atom in the aromatic π bonding system of the ring. In the extended structure, N—H⋯O hydrogen bonds link the molecules into [001] tapes, which aggregate into zipper-like folded ribbons. Layers of parallel ribbons stack along <em>a</em> to complete the structure.</div></div><div><div>The bond lengths and angles within the title molecule, C<sub>7</sub>H<sub>8</sub>N<sub>2</sub>O<sub>2</sub>, conform to average values for other 5-substituted-2-nitroanilines, and with those calculated by a DFT geometry optimization. The short C—NH<sub>2</sub> bond length of 1.3469 (12) Å is indicative of substantial involvement of the aniline N-atom in the aromatic π bonding system of the ring. In the extended structure, N—H⋯O hydrogen bonds link the molecules into [001] tapes, which aggregate into zipper-like folded ribbons. Layers of parallel ribbons stack along <em>a</em> to complete the structure.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (254KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>\",\"PeriodicalId\":94324,\"journal\":{\"name\":\"IUCrData\",\"volume\":\"10 8\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2025-08-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"IUCrData\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/org/science/article/pii/S2414314625000823\",\"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/S2414314625000823","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
The short C—NH2 bond length of 1.3469 (12) Å in the title molecule is indicative of substantial involvement of the aniline N-atom in the aromatic π bonding system of the ring. In the extended structure, N—H⋯O hydrogen bonds link the molecules into [001] tapes, which aggregate into zipper-like folded ribbons. Layers of parallel ribbons stack along a to complete the structure.
The bond lengths and angles within the title molecule, C7H8N2O2, conform to average values for other 5-substituted-2-nitroanilines, and with those calculated by a DFT geometry optimization. The short C—NH2 bond length of 1.3469 (12) Å is indicative of substantial involvement of the aniline N-atom in the aromatic π bonding system of the ring. In the extended structure, N—H⋯O hydrogen bonds link the molecules into [001] tapes, which aggregate into zipper-like folded ribbons. Layers of parallel ribbons stack along a to complete the structure.
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