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首页> 外文期刊>Journal of chemical crystallography >Crystallographic studies of dehydration phenomenon in methyl 3-hydroxy-2-methyl-1,1,4-trioxo-1,2,3,4-tetrahydro-1λ 6-benzo[e][1,2]thiazine-3-carboxylate
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Crystallographic studies of dehydration phenomenon in methyl 3-hydroxy-2-methyl-1,1,4-trioxo-1,2,3,4-tetrahydro-1λ 6-benzo[e][1,2]thiazine-3-carboxylate

机译：3-羟基-2-甲基-1,1,4-三氧-1,2,3,4-四氢-1λ6-苯并[e] [1,2]噻嗪-3-羧酸甲酯的脱水现象的晶体学研究

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摘要

Methyl 3-hydroxy-2-methyl-1,1,4-trioxo-1,2,3,4-tetrahydro- 1λ~6-benzo[e][1,2]thiazine-3-carboxylate was synthesized in single step through in situ bromination of methyl 2-methyl-1,1,4-trioxo-1,2,3,4- tetrahydro-1λ~6-benzo[e][1,2]thiazine-3-carboxylate using dibenzoyl peroxide & N-bromosuccinamide and was crystallized in acetone-ethyl acetate mixture (1:1). However, crystallization in methanol converted the title compound to methyl 3-methoxy-2-methyl-1,1,4-trioxo-1,2,3,4- tetrahydro-1λ~6-benzo[e][1,2]thiazine-3-carboxylate, an unsymmetrical ether. The titled compound C11H11NO6S (3) crystallized in nonoclinic space group P21/c whereas, the compound C12H13NO6S (4) crystallized in triclinic space group P-1. X-ray studies shows that the molecules of 1 are linked into a one-dimensional framework structure by C-H···O and O-H···O hydrogen bonds, while in 4, intermolecular C-H···O and C- H···π hydrogen bonds and a π··· π interaction result in the formation of infinite chains running along the [010] and [001] directions. Graphical Abstract: [Figure not available: see fulltext.]
机译：一步合成3-羟基-2-甲基-1,1,4-三氧代-1,2,3,4-四氢-1λ〜6-苯并[e] [1,2]噻嗪-3-羧酸甲酯通过使用过氧化二苯甲酰原位溴化2-甲基-1,1,4-三氧代-1,2,3,4-四氢-1λ〜6-苯并[e] [1,2]噻嗪-3-羧酸甲酯N-溴代琥珀酰胺并在丙酮-乙酸乙酯混合物（1：1）中结晶。然而，在甲醇中的结晶将标题化合物转化为甲基3-甲氧基-2-甲基-1,1,4-三氧-1,2,3,4-四氢-1λ〜6-苯并[e] [1,2]噻嗪-3-羧酸盐，一种不对称醚。标题化合物C11H11NO6S（3）在非斜空间群P21 / c中结晶，而化合物C12H13NO6S（4）在三斜空间群P-1中结晶。 X射线研究表明1的分子通过CH··O和OH··O氢键连接成一维骨架结构，而在4中，分子间CH···O和C-H·· ·π氢键和π··π相互作用导致形成沿[010]和[001]方向延伸的无限链。图形摘要：[该图不可用：请参见全文。]

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