Information card for entry 4512751

Structure parameters

• Common name: (R,S)-2-(4-(2-methylpropyl)phenyl)propanoic acid
• Chemical name: (R,S)-ibuprofen
• Formula: C13 H18 O2
• Calculated formula: C13 H18 O2
• SMILES: O=C(O)C(c1ccc(CC(C)C)cc1)C
• Title of publication: High-Pressure Crystallization and Structural Transformations in CompressedR,S-Ibuprofen
• Authors of publication: Ostrowska, Kinga; Kropidłowska, Magdalena; Katrusiak, Andrzej
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 1512
• a: 14.5144 ± 0.0005 Å
• b: 7.8429 ± 0.0002 Å
• c: 10.5297 ± 0.0004 Å
• α: 90°
• β: 99.609 ± 0.004°
• γ: 90°
• Cell volume: 1181.83 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0497
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No