Information card for entry 2104678

Structure parameters

• Common name: ibuprofen
• Formula: C13 H18 O2
• Calculated formula: C13 H18 O2
• SMILES: CC(Cc1ccc(cc1)C(C(=O)O)C)C
• Title of publication: <i>Ab initio</i> structure determination of phase II of racemic ibuprofen by X-ray powder diffraction
• Authors of publication: Derollez, Patrick; Dudognon, Emeline; Affouard, Frédéric; Danède, Florence; Correia, Natália T.; Descamps, Marc
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: 76 - 80
• a: 12.3794 ± 0.0009 Å
• b: 5.8723 ± 0.0005 Å
• c: 17.5615 ± 0.0015 Å
• α: 90°
• β: 94.873 ± 0.004°
• γ: 90°
• Cell volume: 1272.03 ± 0.18 ų
• Cell temperature: 258 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
• Goodness-of-fit parameter for all reflections: 20.1
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: X-ray
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No