Information card for entry 2009866

Structure parameters

• Common name: N-saccharinacetic acid
• Chemical name: 3-oxo-1,2-benzisothiazole-2(3H)-acetic acid 1,1-dioxide
• Formula: C9 H7 N O5 S
• Calculated formula: C9 H6 N O5 S
• SMILES: S1(=O)(=O)N(CC(=O)O)C(=O)c2ccccc12
• Title of publication: Four <i>N</i>-saccharinaliphatic acids
• Authors of publication: Feeder, N.; Jones, W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 7
• Pages of publication: 1118 - 1122
• a: 6.938 ± 0.008 Å
• b: 19.326 ± 0.007 Å
• c: 7.621 ± 0.004 Å
• α: 90°
• β: 94.96 ± 0.06°
• γ: 90°
• Cell volume: 1018 ± 1.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections: 0.1373
• Weighted residual factors for significantly intense reflections: 0.1269
• Goodness-of-fit parameter for all reflections: 1.005
• Goodness-of-fit parameter for significantly intense reflections: 1.237
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No