Information card for entry 2009868

Structure parameters

• Common name: N-saccharinpentanoic acid
• Chemical name: 3-oxo-1,2-benzisothiazole-2(3H)-pentanoic acid 1,1 dioxide
• Formula: C12 H13 N O5 S
• Calculated formula: C12 H12 N O5 S
• SMILES: S1(=O)(=O)N(CCCCC(=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: 8.247 ± 0.002 Å
• b: 8.332 ± 0.002 Å
• c: 10.536 ± 0.002 Å
• α: 87.67 ± 0.03°
• β: 74.07 ± 0.03°
• γ: 67.64 ± 0.03°
• Cell volume: 642.2 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1012
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections: 0.1374
• Weighted residual factors for significantly intense reflections: 0.1242
• Goodness-of-fit parameter for all reflections: 0.844
• Goodness-of-fit parameter for significantly intense reflections: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No