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4,6-二甲氧基-2-(甲基硫烷基)嘧啶-4-羟基苯甲酸(1/1)

4,6-Dimeth-oxy-2-(methyl-sulfan-yl)pyrimidine-4-hy-droxy-benzoic acid (1/1).

作者信息

Thanigaimani Kaliyaperumal, Farhadikoutenaei Abbas, Arshad Suhana, Razak Ibrahim Abdul, Balasubramani Kasthuri

机构信息

School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Dec 1;68(Pt 12):o3415-6. doi: 10.1107/S1600536812046338. Epub 2012 Nov 24.

Abstract

The base mol-ecule of the title co-crystal, C7H10N2O2S·C7H6O3, is essentially planar, with a maximum deviation of 0.0806 (14) Å for all non-H atoms. The acid mol-ecule is also nearly planar, with a dihedral angle of 8.12 (14)° between the benzene ring and the carb-oxy group. In the crystal, the acid mol-ecules form an inversion dimer through a pair of O-H⋯O hydrogen bonds with an R2(2)(8) ring motif. The pyrimidine mol-ecules are linked on both sides of the dimer into a heterotetra-mer via O-H⋯N and C-H⋯O hydrogen bonds with R2(2)(8) ring motifs. The heterotetra-mers are further linked by weak C-H⋯O hydrogen bonds, forming a tape structure along [1-10].

摘要

标题共晶体C7H10N2O2S·C7H6O3的基础分子基本呈平面状,所有非H原子的最大偏差为0.0806 (14) Å。酸分子也近乎呈平面状,苯环与羧基之间的二面角为8.12 (14)°。在晶体中,酸分子通过一对O—H⋯O氢键形成一个具有R2(2)(8)环模式的反演二聚体。嘧啶分子通过具有R2(2)(8)环模式的O—H⋯N和C—H⋯O氢键在二聚体的两侧连接成一个异四聚体。异四聚体通过弱C—H⋯O氢键进一步连接,沿[1-10]形成带状结构。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/829a/3589001/57e0f2abd544/e-68-o3415-fig1.jpg

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