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3,5-二甲基苯甲酸甲酯、3,5-双(溴甲基)苯基乙酸酯和5-羟基苯-1,3-二甲醛的晶体结构。

Crystal structures of methyl 3,5-di-methyl-benzoate, 3,5-bis-(bromo-meth-yl)phenyl acetate and 5-hy-droxy-benzene-1,3-dicarbaldehyde.

作者信息

Ebersbach Ben, Seichter Wilhelm, Mazik Monika

机构信息

Technische Universität Bergakademie Freiberg, Leipziger Str. 29, D-09596 Freiberg/Sachsen, Germany.

出版信息

Acta Crystallogr E Crystallogr Commun. 2022 Jun 7;78(Pt 7):682-686. doi: 10.1107/S2056989022005643. eCollection 2022 Jul 1.

Abstract

The crystal structures of the title compounds, methyl 3,5-di-methyl-benzoate (CHO; ), 3,5-bis-(bromo-meth-yl)phenyl acetate (CHBrO; ) and 5-hy-droxy-benzene-1,3-dicarbaldehyde (CHO; ) were determined by single-crystal X-ray analysis. The crystals of are composed of strands of C-H⋯O=C bonded mol-ecules, which are further arranged into layers. As a result of the presence of two bromo-methyl substituents in compound , mol-ecular dimers formed by crystallographically non-equivalent mol-ecules are connected to structurally different two-dimensional aggregates in which the bromine atoms participate in Br⋯Br bonds of type I and type II. In the case of compound , which possesses three donor/acceptor substituents, the mol-ecular association in the crystal creates a close three-dimensional network comprising C-H⋯O, C-H⋯O and O-H⋯O bonds.

摘要

通过单晶X射线分析确定了标题化合物3,5-二甲基苯甲酸甲酯(CHO; )、3,5-双(溴甲基)苯乙酸酯(CHBrO; )和5-羟基苯-1,3-二甲醛(CHO; )的晶体结构。 的晶体由通过C-H⋯O=C键合的分子链组成,这些分子链进一步排列成层。由于化合物 中存在两个溴甲基取代基,由晶体学上不等价的分子形成的分子二聚体连接到结构不同的二维聚集体,其中溴原子参与I型和II型Br⋯Br键。对于具有三个供体/受体取代基的化合物 ,晶体中的分子缔合形成了一个紧密的三维网络,该网络包含C-H⋯O、C-H⋯O和O-H⋯O键。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d5ba/9260362/0ad0b8448cfe/e-78-00682-fig1.jpg

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