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（3-氯苯基）{2-乙氧基-5-[(Z)-羟基（苯基）亚甲基]环戊-1,3-二烯-1-基}甲酮

(3-Chloro-phen-yl){2-eth-oxy-5-[(Z)-hydroxy(phen-yl)methyl-idene]cyclo-penta-1,3-dien-1-yl}methanone.

作者信息

Tinţaş Mihaela-Liliana, Varga Richard A, Grosu Ion, Bogdan Elena

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Feb 1;68(Pt 2):o310-1. doi: 10.1107/S1600536811055279. Epub 2012 Jan 11.

DOI:10.1107/S1600536811055279
PMID:22346947
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3275002/
Abstract

The title compound, C(21)H(17)ClO(3), which crystallizes as one of two possible oxo/hy-droxy-fulvene prototropic tautomers, possesses a strong intra-molecular O-H⋯O hydrogen bond that closes a seven-membered ring. The dihedral angles between the central five-membered ring and two pendant rings are 55.05 (9) and 44.51 (10)°. The crystal packing is characterized by weak inter-molecular C-H⋯O inter-actions between an H atom of the oxymethyl-ene unit and the carbonyl group of an adjacent mol-ecule, resulting in formation of chains of mol-ecules along the a axis.

摘要

标题化合物C(21)H(17)ClO(3)以两种可能的氧代/羟基富烯质子互变异构体之一的形式结晶，具有一个强的分子内O-H⋯O氢键，该氢键形成一个七元环。中心五元环与两个侧环之间的二面角分别为55.05 (9)°和44.51 (10)°。晶体堆积的特征是羟亚甲基单元的一个H原子与相邻分子的羰基之间存在弱的分子间C-H⋯O相互作用，导致分子沿a轴形成链状结构。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5bfc/3275002/c42df6ec1975/e-68-0o310-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5bfc/3275002/6dc18471e113/e-68-0o310-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5bfc/3275002/c42df6ec1975/e-68-0o310-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5bfc/3275002/6dc18471e113/e-68-0o310-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5bfc/3275002/c42df6ec1975/e-68-0o310-fig2.jpg

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