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4-氯苯甲酸-3-叔丁基-2-氧代-1-氧杂螺[4.5]癸-3-烯-4-酯

3-tert-Butyl-2-oxo-1-oxaspiro-[4.5]dec-3-en-4-yl 4-chloro-benzoate.

作者信息

Wang Zong-Cheng, Cheng Jing-Li, Zhao Jin-Hao, Yu Feng

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Oct 1;67(Pt 10):o2804. doi: 10.1107/S1600536811034684. Epub 2011 Sep 30.

Abstract

The title tetronic acid derivative, C(20)H(23)ClO(4), which is a spiro-diclofen analogue, has two crystallographically independent mol-ecules in the asymmetric unit (Z' = 2). The cyclo-hexane rings in the respective mol-ecules A and B adopt chair conformations [four C atoms are planar with mean deviations of 0.013 (2) and 0.001 (2) Å, and the flap positions deviate by 0.653 (4) and -0.663 (3) Å (mol-ecule A) and 0.642 (4) and -0.643 (5) Å (mol-ecule B) from the plane]. The furan ring makes dihedral angles of 86.9 (1) (mol-ecule A) and 85.4 (1)° (mol-ecule B) with the respective benzene rings.

摘要

标题化合物四特ronic酸衍生物C(20)H(23)ClO(4),它是螺双氯芬类似物,在不对称单元中有两个晶体学独立分子(Z' = 2)。分子A和B中各自的环己烷环呈椅式构象[四个C原子共平面,平均偏差分别为0.013 (2) 和0.001 (2) Å,瓣状位置相对于平面的偏差在分子A中为0.653 (4) 和 -0.663 (3) Å,在分子B中为0.642 (4) 和 -0.643 (5) Å]。呋喃环与各自的苯环形成的二面角在分子A中为86.9 (1)°,在分子B中为85.4 (1)°。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7d95/3201220/ae2a0f2918e8/e-67-o2804-fig1.jpg

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