Information card for entry 2005364

Structure parameters

• Common name: 2-saccharinperethanoic acid monohydrate
• Chemical name: 3-oxo-1,2-benzisothiazole-2(3H)-perethanoic acid monohydrate
• Formula: C9 H9 N O7 S
• Calculated formula: C9 H6 N O7 S
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)CC(=O)OO.O
• Title of publication: <i>N</i>-Saccharinperacetic Acid Monohydrate and <i>N</i>-Saccharinpentanoic Acid Monohydrate
• Authors of publication: Feeder, N.; Jones, W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 2323 - 2326
• a: 9.013 ± 0.003 Å
• b: 7.055 ± 0.004 Å
• c: 18.118 ± 0.002 Å
• α: 90°
• β: 98.51 ± 0.02°
• γ: 90°
• Cell volume: 1139.4 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections: 0.134
• Weighted residual factors for significantly intense reflections: 0.1222
• Goodness-of-fit parameter for all reflections: 1.046
• Goodness-of-fit parameter for significantly intense reflections: 1.089
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No