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4-羟基-2-异丙基-1,1-二氧代-2H-1,2-苯并噻嗪-3-羧酸甲酯

Methyl 4-hy-droxy-2-isopropyl-1,1-dioxo-2H-1,2-benzothia-zine-3-carboxyl-ate.

作者信息

Arshad Muhammad Nadeem, Khan Islam Ullah, Zia-Ur-Rehman Muhammad, Rafique H M, Holman K Travis

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Jul 1;67(Pt 7):o1823-4. doi: 10.1107/S1600536811024573. Epub 2011 Jun 25.

Abstract

In the crystal structure of the title mol-ecule, C(13)H(15)NO(5)S, the S and N atoms of the thia-zine ring exihibit the maximum deviations from the least-squares plane of 0.3008 (6) and 0.3280 (7) Å, respectively. The ring therefore adopts a half chair conformation. The thia-zine ring is twisted by an angle of 13.29 (7)° with respect to the aromatic ring. The isopropyl substituent is oriented at a dihedral angle of 53.2 (12)° with respect to the thia-zine ring. An intra-molecular O-H⋯O hydrogen bond occurs. Inter-molecular hydrogen bonding is observed in the crystal structure.

摘要

在标题分子C(13)H(15)NO(5)S的晶体结构中,噻嗪环的S和N原子与最小二乘平面的最大偏差分别为0.3008 (6) Å和0.3280 (7) Å。因此,该环呈半椅构象。噻嗪环相对于芳香环扭转了13.29 (7)°。异丙基取代基相对于噻嗪环的二面角为53.2 (12)°。分子内存在O-H⋯O氢键。在晶体结构中观察到分子间氢键。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4bb2/3152111/8f057f869967/e-67-o1823-fig1.jpg

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