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2-(3,4-二甲基-5,5-二氧代-2H,4H-吡唑并-[4,3-c][1,2]苯并噻嗪-2-基)乙酸

2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo-[4,3-c][1,2]benzothia-zin-2-yl)acetic acid.

作者信息

Aslam Sana, Siddiqui Hamid Latif, Ahmad Matloob, Zia-Ur-Rehman Muhammad, Parvez Masood

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Jun 1;68(Pt 6):o1970-1. doi: 10.1107/S1600536812023677. Epub 2012 May 31.

Abstract

In the title mol-ecule, C(13)H(13)N(3)O(4)S, the heterocyclic thia-zine ring adopts a half-chair conformation in which the S and an adjacent C atom are displaced by 0.919 (3) and 0.300 (4) Å, respectively, on the same side of the mean plane formed by the remaining ring atoms. The mean planes of the benzene and pyrazole rings are inclined at a dihedral angle of 18.32 (12)° with respect to each other. The acetate group is oriented at 80.75 (8)° with respect to the pyrazole ring. The crystal structure is stabilized by O-H⋯N and C-H⋯O hydrogen bonds, resulting in fused eight- and seven-membered rings with R(2) (2)(8) and R(2) (2)(7) graph-set motifs, respectively.

摘要

在标题分子C(13)H(13)N(3)O(4)S中,杂环噻嗪环呈半椅式构象,其中S原子和一个相邻的C原子分别在由其余环原子形成的平均平面的同一侧偏离0.919 (3) Å和0.300 (4) Å。苯环和吡唑环的平均平面相互间呈18.32 (12)°的二面角。乙酸酯基团相对于吡唑环的取向为80.75 (8)°。晶体结构通过O—H⋯N和C—H⋯O氢键得以稳定,分别形成具有R(2) (2)(8)和R(2) (2)(7)图形集 motif的稠合八元环和七元环。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/935a/3379518/64a02e5f48ea/e-68-o1970-fig1.jpg

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