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2-(3,5-Dimethyl-1,1-dioxo-2H-1?(6),2,6-thia-diazin-4-yl)benzoic acid.

ABSTRACT: In the title mol-ecule, C(12)H(12)N(2)O(4)S, the S atom of the thia-diazine ring deviates by 0.5104?(4)?Å from the mean plane of the other five atoms [largest deviation = 0.0623?(15)?Å] giving a slightly distorted sofa conformation. The carb-oxy H atom was refined as disordered over two sets of sites with refined occupancies of 0.58?(2) and 0.48?(2). This corresponds to rotational disorder of the C=O and O-H groups about the attached C-C bond. In the crystal, O-H?O and N-H?O hydrogen bonds connect the mol-ecules into chains along [110].

SUBMITTER: Bhatt N 

PROVIDER: S-EPMC3470217 | biostudies-literature | 2012 Oct

REPOSITORIES: biostudies-literature

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2-(3,5-Dimethyl-1,1-dioxo-2H-1λ(6),2,6-thia-diazin-4-yl)benzoic acid.

Bhatt Nilay N   Bhatt Pralav P   Govender Thavendran T   Kruger Hendrik G HG   Maguire Glenn E M GE  

Acta crystallographica. Section E, Structure reports online 20120905 Pt 10

In the title mol-ecule, C(12)H(12)N(2)O(4)S, the S atom of the thia-diazine ring deviates by 0.5104 (4) Å from the mean plane of the other five atoms [largest deviation = 0.0623 (15) Å] giving a slightly distorted sofa conformation. The carb-oxy H atom was refined as disordered over two sets of sites with refined occupancies of 0.58 (2) and 0.48 (2). This corresponds to rotational disorder of the C=O and O-H groups about the attached C-C bond. In the crystal, O-H⋯O and N-H⋯O hydrogen bonds conne  ...[more]

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