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（2Z）-3-{2-[(Z)-4-乙氧基-4-氧代丁-2-烯-2-基氨基]-环己基氨基}-丁-2-烯酸乙酯外消旋体

rac-Ethyl (2Z)-3-{2-[(Z)-4-eth-oxy-4-oxobut-2-en-2-yl-amino]-cyclo-hexyl-amino}-but-2-enoate.

作者信息

Harrad Mohamed Anoir, Boualy Brahim, Ali Mustapha Ait, Firdoussi Larbi El, Rizzoli Corrado

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 May 1;67(Pt 5):o1269-70. doi: 10.1107/S1600536811015248. Epub 2011 Apr 29.

DOI:10.1107/S1600536811015248
PMID:21754555
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3089325/
Abstract

The asymmetric unit of the title compound, C(18)H(30)N(2)O(4), contains two independent mol-ecules. In each mol-ecule, the cyclo-hexane ring adopts a chair conformation with equatorial orientation of the substituents, and the conformation is stabilized by two intra-molecular N-H⋯O hydrogen bonds, forming rings of S(6) graph-set motif. One eth-oxy group and one ethyl group are disordered over two sets of sites with refined occupancy ratios of 0.704 (2):0.296 (2) and 0.505 (3):0.495 (3), respectively. In the crystal, a weak inter-molecular C-H⋯O hydrogen inter-action is observed, involving the O atom of the major component of the disordered eth-oxy group.

摘要

标题化合物C(18)H(30)N(2)O(4)的不对称单元包含两个独立分子。在每个分子中，环己烷环呈椅式构象，取代基处于平伏键取向，且该构象通过两个分子内N-H⋯O氢键得以稳定，形成S(6)图集 motif的环。一个乙氧基和一个乙基在两组位置上无序，其精修占有率分别为0.704 (2):0.296 (2)和0.505 (3):0.495 (3)。在晶体中，观察到一种弱的分子间C-H⋯O氢键相互作用，涉及无序乙氧基主要组分的O原子。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2be6/3089325/d1ccc135a217/e-67-o1269-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2be6/3089325/6a9678aa9a23/e-67-o1269-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2be6/3089325/fd4a0332771e/e-67-o1269-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2be6/3089325/d1ccc135a217/e-67-o1269-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2be6/3089325/6a9678aa9a23/e-67-o1269-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2be6/3089325/fd4a0332771e/e-67-o1269-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2be6/3089325/d1ccc135a217/e-67-o1269-fig3.jpg

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