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3-(2-Methyl-1,3-benzo-thia-zol-3-ium-3-yl)propane-1-sulfonate monohydrate.

ABSTRACT: In the title hydrated zwitterion, C11H13NO3S2·H2O, the N-C-C-C and C-C-C-S torsion angles in the side-chain are 171.06?(14) and 173.73?(12)°, respectively. In the crystal, inversion-related mol-ecules are ?-stacked with an inter-planar separation of 3.3847?(2)?Å. O-H?O hydrogen bonds link inversion-related mol-ecules with a pair of water mol-ecules to form R 4 (2)(8) rings. The closest S?S contact is 3.4051?(15)?Å between inversion-related mol-ecules.

SUBMITTER: Zhang GC

PROVIDER: S-EPMC4051035 | biostudies-literature | 2014 Jun

REPOSITORIES: biostudies-literature

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3-(2-Methyl-1,3-benzo-thia-zol-3-ium-3-yl)propane-1-sulfonate monohydrate.

Zhang Guo-Cui GC Kong Ming M Li Sheng-Li SL

Acta crystallographica. Section E, Structure reports online 20140524 Pt 6

In the title hydrated zwitterion, C11H13NO3S2·H2O, the N-C-C-C and C-C-C-S torsion angles in the side-chain are 171.06 (14) and 173.73 (12)°, respectively. In the crystal, inversion-related mol-ecules are π-stacked with an inter-planar separation of 3.3847 (2) Å. O-H⋯O hydrogen bonds link inversion-related mol-ecules with a pair of water mol-ecules to form R 4 (2)(8) rings. The closest S⋯S contact is 3.4051 (15) Å between inversion-related mol-ecules. ...[more]

PMID: 24940284

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