Information card for entry 4512749

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: 13.7397 ± 0.0012 Å
• b: 7.2685 ± 0.0007 Å
• c: 9.804 ± 0.003 Å
• α: 90°
• β: 100.195 ± 0.007°
• γ: 90°
• Cell volume: 963.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 4000000 kPa
• 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: 0.1693
• Residual factor for significantly intense reflections: 0.1118
• Weighted residual factors for significantly intense reflections: 0.2593
• Weighted residual factors for all reflections included in the refinement: 0.3087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.56085 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No