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

IF 0.9 Q4 CHEMISTRY, MULTIDISCIPLINARY
J. Sivý, P. Šafár̆, J. Žúžiová
{"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}
引用次数: 0

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.
(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
标题化合物C14H20INO是一个具有三个立体中心的分子。其绝对构型由合成得到,经结构测定证实(AD, Flack (Parsons’)参数:0.031(8))。原子N1的预期立体化学性质被证实为S, C5被证实为S, C6被证实为r。中心n -杂环不是平面的,呈半椅状构象。最小二乘平面的计算表明,这些环的折叠方式使C5、C6、C7、C12和C13五个原子(第二环:C1、C2、C3、C4、C5和N1)是平面的,而N1原子在第二环上的面外位移分别为- 0.694(4)和- 0.670 (5)Å。中心n -杂环平面之间的二面角为23.4(2)°。C-H···O氢的相互作用也稳定了晶体结构。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 求助全文
来源期刊
Acta Chimica Slovaca
Acta Chimica Slovaca CHEMISTRY, MULTIDISCIPLINARY-
自引率
12.50%
发文量
11
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信