{"title":"3,4-二氢吡咯[1,2-b]吡啶衍生物的x射线结构","authors":"M. Caira, F. Dumitrascu, M. Popa","doi":"10.2116/ANALSCIX.24.X185","DOIUrl":null,"url":null,"abstract":"The X-ray structure of the compound dimethyl 2,7-dimethyl-pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate was determined to establish the molecular geometry and conformation of its novel 6,5-bicyclic system. The compound crystallizes in the space group P21/n with a = 7.9910(2)A, b = 13.4005(3)A, c = 11.7950(3)A, β = 90.213(1)°, and Z = 4. A puckering analysis indicated a screw-boat conformation for the six-membered ring with the torsion angle C2-C3-C4-C5 having a magnitude of 34.5(2)°.","PeriodicalId":7796,"journal":{"name":"Analytical Sciences: X-ray Structure Analysis Online","volume":"41 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2008-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"X-ray Structure of a 3,4-Dihydropyrrolo[1,2-b]pyridazine Derivative\",\"authors\":\"M. Caira, F. Dumitrascu, M. Popa\",\"doi\":\"10.2116/ANALSCIX.24.X185\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The X-ray structure of the compound dimethyl 2,7-dimethyl-pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate was determined to establish the molecular geometry and conformation of its novel 6,5-bicyclic system. The compound crystallizes in the space group P21/n with a = 7.9910(2)A, b = 13.4005(3)A, c = 11.7950(3)A, β = 90.213(1)°, and Z = 4. A puckering analysis indicated a screw-boat conformation for the six-membered ring with the torsion angle C2-C3-C4-C5 having a magnitude of 34.5(2)°.\",\"PeriodicalId\":7796,\"journal\":{\"name\":\"Analytical Sciences: X-ray Structure Analysis Online\",\"volume\":\"41 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2008-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Analytical Sciences: X-ray Structure Analysis Online\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.2116/ANALSCIX.24.X185\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Analytical Sciences: X-ray Structure Analysis Online","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.2116/ANALSCIX.24.X185","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
摘要
测定了化合物二甲基2,7-二甲基吡咯[1,2-b]吡啶-5,6-二羧酸酯的x射线结构，以确定其新型6,5-双环体系的分子几何形状和构象。化合物在P21/n空间群中结晶，a = 7.9910(2) a, b = 13.4005(3) a, c = 11.7950(3) a， β = 90.213(1)°，Z = 4。折环分析表明，该六元环的扭角为34.5(2)°，为螺旋船形。
X-ray Structure of a 3,4-Dihydropyrrolo[1,2-b]pyridazine Derivative
The X-ray structure of the compound dimethyl 2,7-dimethyl-pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate was determined to establish the molecular geometry and conformation of its novel 6,5-bicyclic system. The compound crystallizes in the space group P21/n with a = 7.9910(2)A, b = 13.4005(3)A, c = 11.7950(3)A, β = 90.213(1)°, and Z = 4. A puckering analysis indicated a screw-boat conformation for the six-membered ring with the torsion angle C2-C3-C4-C5 having a magnitude of 34.5(2)°.
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