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甲基外消旋-(2R,11S,12R)-12-(2-氯苯基)-22-氧代-9,13,21-三氧杂五环-[12.8.0.0.0.0]二十二碳-1(14),3,5,7,15(20),16,18-庚烯-11-羧酸盐

Methyl rac-(2R,11S,12R)-12-(2-chloro-phen-yl)-22-oxo-9,13,21-trioxapenta-cyclo-[12.8.0.0.0.0]docosa-1(14),3,5,7,15(20),16,18-hepta-ene-11-carboxyl-ate.

作者信息

Swaminathan K, Sethusankar K, Sivakumar G, Bakthadoss M

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Oct 1;67(Pt 10):o2673. doi: 10.1107/S1600536811037196. Epub 2011 Sep 17.

DOI:10.1107/S1600536811037196
PMID:22065629
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3201225/
Abstract

In the title compound C(27)H(19)ClO(6), the coumarin ring system is not exactly planar, with a dihedral angle of 4.12 (7)° between its benzene and lactone rings. The cis-fused pyran rings adopt half-chair conformations. The carbometh-oxy and chloro-phenyl groups are in a trans configuration. The crystal packing is stabilized by inter-molecular C-H⋯O interactions, which produce a centrosymmetric R(2) (2)(14) dimer and two centrosymmetric R(2) (2)(18) dimers connecting the mol-ecules in a two-dimensional fashion.

摘要

在标题化合物C(27)H(19)ClO(6)中，香豆素环系并非完全平面，其苯环和内酯环之间的二面角为4.12 (7)°。顺式稠合的吡喃环采取半椅式构象。甲氧基羰基和氯苯基呈反式构型。晶体堆积通过分子间C—H⋯O相互作用得以稳定，这些相互作用产生一个中心对称的R(2) (2)(14)二聚体以及两个中心对称的R(2) (2)(18)二聚体，它们以二维方式连接分子。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/09fc/3201225/4d52bea1d19b/e-67-o2673-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/09fc/3201225/175650e49f57/e-67-o2673-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/09fc/3201225/4d52bea1d19b/e-67-o2673-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/09fc/3201225/175650e49f57/e-67-o2673-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/09fc/3201225/4d52bea1d19b/e-67-o2673-fig2.jpg

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