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3-羟基-4-氧代-3,4-二氢-2H-1,2-苯并噻嗪-3-羧酸甲酯1,1-二氧化物一水合物

Methyl 3-hydr-oxy-4-oxo-3,4-dihydro-2H-1,2-benzothia-zine-3-carboxyl-ate 1,1-dioxide monohydrate.

作者信息

Arshad Muhammad Nadeem, Tahir M Nawaz, Khan Islam Ullah, Shafiq Muhammad, Siddiqui Waseeq Ahmad

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2008 Sep 30;64(Pt 10):o2045. doi: 10.1107/S1600536808030948.

DOI:10.1107/S1600536808030948
PMID:21201237
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2959447/
Abstract

In the mol-ecule of the title compound, C(10)H(9)NO(6)S·H(2)O, the benzothia-zine ring adopts an envelope conformation. An intra-molecular N-H⋯O hydrogen bond results in the formation of a nonplanar five-membered ring which has a twisted conformation. In the crystal structure, inter-molecular N-H⋯O, O-H⋯O and C-H⋯O hydrogen bonds link the mol-ecules to form a three-dimensional network. There is a π-π contact between the benzene rings [centroid-centroid distance = 3.972 (2) Å].

摘要

在标题化合物C(10)H(9)NO(6)S·H(2)O的分子中，苯并噻嗪环呈信封构象。分子内N-H⋯O氢键导致形成一个具有扭曲构象的非平面五元环。在晶体结构中，分子间的N-H⋯O、O-H⋯O和C-H⋯O氢键将分子连接形成三维网络。苯环之间存在π-π接触[质心-质心距离 = 3.972 (2) Å]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c67b/2959447/6dabaf22d7c0/e-64-o2045-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c67b/2959447/8d5f1e964227/e-64-o2045-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c67b/2959447/6dabaf22d7c0/e-64-o2045-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c67b/2959447/8d5f1e964227/e-64-o2045-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c67b/2959447/6dabaf22d7c0/e-64-o2045-fig2.jpg

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