Information card for entry 2009869

Structure parameters

• Common name: N-saccharinheaxnoic acid
• Chemical name: 3-oxo-1,2-benzisothiazole-2(3H)-hexanoic acid 1,1 dioxide
• Formula: C13 H15 N O5 S
• Calculated formula: C13 H15 N O5 S
• SMILES: S1(=O)(=O)c2c(C(=O)N1CCCCCC(=O)O)cccc2
• 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: 20.694 ± 0.006 Å
• b: 7.415 ± 0.004 Å
• c: 17.693 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2715 ± 2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0969
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections: 0.1036
• Weighted residual factors for significantly intense reflections: 0.0948
• Goodness-of-fit parameter for all reflections: 0.888
• Goodness-of-fit parameter for significantly intense reflections: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No