Information card for entry 4511958

Structure parameters

• Common name: Acedapsone
• Formula: C16 H16 N2 O4 S
• Calculated formula: C16 H16 N2 O4 S
• SMILES: S(=O)(=O)(c1ccc(NC(=O)C)cc1)c1ccc(NC(=O)C)cc1
• Title of publication: Pentamorphs of Acedapsone
• Authors of publication: Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 5260
• a: 8.2728 ± 0.0008 Å
• b: 7.8636 ± 0.0008 Å
• c: 23.762 ± 0.002 Å
• α: 90°
• β: 96.295 ± 0.002°
• γ: 90°
• Cell volume: 1536.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No