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4-羟基-2-甲氧羰基甲基-1,1-二氧代-1,2-二氢-1λ,2-苯并噻嗪-3-羧酸甲酯

Methyl 4-hy-droxy-2-meth-oxy-carbonyl-methyl-1,1-dioxo-1,2-dihydro-1λ,2-benzothia-zine-3-carboxyl-ate.

作者信息

Arshad Muhammad Nadeem, Khan Islam Ullah, Zia-Ur-Rehman Muhammad, Ahmad Sheikh Asrar, Rafique H M

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Sep 1;67(Pt 9):o2527. doi: 10.1107/S1600536811034921. Epub 2011 Aug 31.

DOI:10.1107/S1600536811034921
PMID:22059062
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3200958/
Abstract

There are two independent mol-ecules in the asymmetric unit of the title compound, C(13)H(13)NO(7)S, which have almost identical geometries. The thia-zine ring adopts a sofa conformation in both mol-ecules and the mol-ecular conformations are stabilized by intramolecular O-H⋯O hydrogen bonds. Inter-molecular C-H⋯O hydrogen bonds stabilize the crystal packing.

摘要

标题化合物C₁₃H₁₃NO₇S的不对称单元中有两个独立分子，它们具有几乎相同的几何构型。在两个分子中，噻嗪环均呈沙发状构象，且分子构象通过分子内O—H⋯O氢键得以稳定。分子间C—H⋯O氢键稳定了晶体堆积。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4fd8/3200958/b7dd39aef78c/e-67-o2527-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4fd8/3200958/96590dcfe770/e-67-o2527-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4fd8/3200958/b7dd39aef78c/e-67-o2527-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4fd8/3200958/96590dcfe770/e-67-o2527-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4fd8/3200958/b7dd39aef78c/e-67-o2527-fig2.jpg

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本文引用的文献

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Acta Crystallogr Sect E Struct Rep Online. 2010 Apr 14;66(Pt 5):o1070. doi: 10.1107/S1600536810012365.
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Methyl 2-allyl-4-hydr-oxy-2H-1,2-benzothia-zine-3-carboxyl-ate 1,1-dioxide.2-烯丙基-4-羟基-2H-1,2-苯并噻嗪-3-羧酸甲酯 1,1-二氧化物
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Structure validation in chemical crystallography.
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