Information card for entry 4505829

Structure parameters

• Formula: C15 H16 O2
• Calculated formula: C15 H16 O2
• SMILES: O(c1cc2c(cc(cc2)CCC(=O)C)cc1)C
• Title of publication: Polymorphism of Nabumetone
• Authors of publication: Price, Christopher P.; Grzesiak, Adam L.; Lang, Meidong; Matzger, Adam J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2002
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 501
• a: 21.868 ± 0.015 Å
• b: 5.33 ± 0.004 Å
• c: 22.228 ± 0.015 Å
• α: 90°
• β: 111.934 ± 0.012°
• γ: 90°
• Cell volume: 2403 ± 3 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 3
• 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: 0.0514
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No