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1-羧基萘-2-基乙酸酯一水合物

1-Carb-oxy-naphthalen-2-yl acetate monohydrate.

作者信息

Souza Bruno S, Bortoluzzi Adailton J, Nome Faruk

机构信息

Depto. de Química - Universidade Federal de Santa Catarina, 88040-900 Florianópolis, Santa Catarina, Brazil.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2014 Jan 4;70(Pt 2):o105. doi: 10.1107/S1600536813034338. eCollection 2014 Feb 1.

DOI:10.1107/S1600536813034338
PMID:24764837
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3998276/
Abstract

In the title compound, C13H10O4·H2O, both the carboxylic acid [Car-Car-C-O = -121.1 (2)°, where ar = aromatic] and the ester [Car-Car-O-C = -104.4 (3)°] groups lie out of the mean plane of the conjugated aromatic system. In the crystal, the organic mol-ecule is hydrogen bonded to water mol-ecules through the ester and carb-oxy moieties, forming chains along the a-axis direction. The methyl H atoms of the acet-oxy group are disordered over two equally occupied sites.

摘要

在标题化合物C₁₃H₁₀O₄·H₂O中，羧酸基团[Car-Car-C-O = -121.1 (2)°，其中ar = 芳环]和酯基[Car-Car-O-C = -104.4 (3)°]均偏离共轭芳环体系的平均平面。在晶体中，有机分子通过酯基和羧基部分与水分子形成氢键，沿a轴方向形成链状结构。乙酰氧基的甲基H原子在两个等占据位点上无序分布。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b8b0/3998276/a04de7bda7e2/e-70-0o105-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b8b0/3998276/d83bf90e89c4/e-70-0o105-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b8b0/3998276/a04de7bda7e2/e-70-0o105-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b8b0/3998276/d83bf90e89c4/e-70-0o105-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b8b0/3998276/a04de7bda7e2/e-70-0o105-fig2.jpg

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本文引用的文献

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3-Acet-oxy-2-naphthoic acid.3-乙酰氧基-2-萘甲酸
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