Information card for entry 7111633

Structure parameters

• Common name: Acesulfame Form I
• Formula: C4 H5 N O4 S
• Calculated formula: C4 H5 N O4 S
• SMILES: S1(=O)(=O)OC(=CC(=O)N1)C
• Title of publication: Polymorphism in acesulfame sweetener: structure‒property and stability relationships of bending and brittle crystals
• Authors of publication: Velaga, Sitaram P.; Vangala, Venu R.; Basavoju, Srinivas; Boström, Dan
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 20
• Pages of publication: 3562 - 3564
• a: 7.494 ± 0.0015 Å
• b: 11.784 ± 0.002 Å
• c: 15.238 ± 0.003 Å
• α: 90°
• β: 101.36 ± 0.03°
• γ: 90°
• Cell volume: 1319.3 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0581
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No