Information card for entry 7111634

Structure parameters

• Common name: Acesulfame Form II
• 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: 6.331 ± 0.0002 Å
• b: 7.472 ± 0.0003 Å
• c: 7.715 ± 0.0003 Å
• α: 62.546 ± 0.0015°
• β: 73.171 ± 0.0018°
• γ: 77.874 ± 0.002°
• Cell volume: 308.73 ± 0.02 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0324
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No