Information card for entry 2009958

Structure parameters

• Common name: N-saccharinperpentanoic acid
• Chemical name: 3-oxo-1,2-benzisothiazole-2(3H)-perpentanoic acid 1,1-dioxide
• Formula: C12 H13 N O6 S
• Calculated formula: C12 H12 N O6 S
• SMILES: c12ccccc1C(=O)N(CCCCC(=O)OO)S2(=O)=O
• Title of publication: Two <i>N</i>-saccharin peracids
• Authors of publication: Feeder, N.; Jones, W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 8
• Pages of publication: 1347 - 1349
• a: 8.449 ± 0.002 Å
• b: 8.569 ± 0.003 Å
• c: 11.1 ± 0.004 Å
• α: 66.78 ± 0.03°
• β: 70.7 ± 0.03°
• γ: 66.22 ± 0.02°
• Cell volume: 661.6 ± 0.4 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: 0.0804
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections: 0.1383
• Weighted residual factors for significantly intense reflections: 0.1311
• Goodness-of-fit parameter for all reflections: 1.087
• Goodness-of-fit parameter for significantly intense reflections: 1.283
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No