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
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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。
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来源期刊
Acta Chimica Slovaca
Acta Chimica Slovaca CHEMISTRY, MULTIDISCIPLINARY-
自引率
12.50%
发文量
11
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