{"title":"(5S,11R,11aS)-11-羟基-5-甲基-1,2,3,4,5,6,11,11-八氢吡啶并[1,2-b]异喹啉-5-碘化物的晶体、分子和电子结构","authors":"J. Sivý, P. Šafár̆, J. Žúžiová","doi":"10.2478/acs-2018-0014","DOIUrl":null,"url":null,"abstract":"Abstract The title compound, C14H20INO, is a molecule with three stereogenic centres. It absolute configuration was derived from the synthesis and confirmed by structure determination (AD, Flack (Parsons’) parameter: 0.031 (8)). The expected stereochemistry of atoms N1 was confirmed to be S, C5 was confirmed to S, C6 was confirmed to R. The central N-heterocyclic ring is not planar and adopts a half-chair conformation. A calculation of least-squares planes showed that these rings are puckered in such a manner that the five atoms: C5, C6, C7, C12 and C13 (the second ring: C1, C2, C3, C4, C5 and N1) are planar, while atom N1 is displaced from these plane with the out-of-plane displacement of −0.694 (4) and −0.670 (5) Å in the second ring, respectively. Dihedral angle between the planes of the central N-heterocyclic rings is 23.4 (2)°. Crystal structure is also stabilized by C—H···O hydrogen interactions.","PeriodicalId":7088,"journal":{"name":"Acta Chimica Slovaca","volume":null,"pages":null},"PeriodicalIF":0.9000,"publicationDate":"2018-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Crystal, molecular and electronic structure of (5S,11R,11aS)-11-hydroxy-5-methyl-1,2,3,4,5,6,11,11a-octahydropyrido[1,2-b]isoquinolin-5-ium iodide\",\"authors\":\"J. Sivý, P. Šafár̆, J. Žúžiová\",\"doi\":\"10.2478/acs-2018-0014\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Abstract The title compound, C14H20INO, is a molecule with three stereogenic centres. It absolute configuration was derived from the synthesis and confirmed by structure determination (AD, Flack (Parsons’) parameter: 0.031 (8)). The expected stereochemistry of atoms N1 was confirmed to be S, C5 was confirmed to S, C6 was confirmed to R. The central N-heterocyclic ring is not planar and adopts a half-chair conformation. A calculation of least-squares planes showed that these rings are puckered in such a manner that the five atoms: C5, C6, C7, C12 and C13 (the second ring: C1, C2, C3, C4, C5 and N1) are planar, while atom N1 is displaced from these plane with the out-of-plane displacement of −0.694 (4) and −0.670 (5) Å in the second ring, respectively. Dihedral angle between the planes of the central N-heterocyclic rings is 23.4 (2)°. Crystal structure is also stabilized by C—H···O hydrogen interactions.\",\"PeriodicalId\":7088,\"journal\":{\"name\":\"Acta Chimica Slovaca\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.9000,\"publicationDate\":\"2018-10-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta Chimica Slovaca\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.2478/acs-2018-0014\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Chimica Slovaca","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.2478/acs-2018-0014","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Crystal, molecular and electronic structure of (5S,11R,11aS)-11-hydroxy-5-methyl-1,2,3,4,5,6,11,11a-octahydropyrido[1,2-b]isoquinolin-5-ium iodide
Abstract The title compound, C14H20INO, is a molecule with three stereogenic centres. It absolute configuration was derived from the synthesis and confirmed by structure determination (AD, Flack (Parsons’) parameter: 0.031 (8)). The expected stereochemistry of atoms N1 was confirmed to be S, C5 was confirmed to S, C6 was confirmed to R. The central N-heterocyclic ring is not planar and adopts a half-chair conformation. A calculation of least-squares planes showed that these rings are puckered in such a manner that the five atoms: C5, C6, C7, C12 and C13 (the second ring: C1, C2, C3, C4, C5 and N1) are planar, while atom N1 is displaced from these plane with the out-of-plane displacement of −0.694 (4) and −0.670 (5) Å in the second ring, respectively. Dihedral angle between the planes of the central N-heterocyclic rings is 23.4 (2)°. Crystal structure is also stabilized by C—H···O hydrogen interactions.