Information card for entry 2209438

Structure parameters

• Common name: (+)-ibuprofen
• Chemical name: S(+)-2-(4-Isobutylphenyl)propionic acid
• Formula: C13 H18 O2
• Calculated formula: C13 H18 O2
• SMILES: O=C(O)[C@@H](C)c1ccc(cc1)CC(C)C
• Title of publication: Redetermination and H-atom refinement of (<i>S</i>)-(+)-ibuprofen. Corrigendum.
• Authors of publication: Hansen, Lars Kr.; Perlovich, German L.; Bauer-Brandl, Annette
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: e17 - e18
• a: 12.456 ± 0.004 Å
• b: 8.0362 ± 0.0011 Å
• c: 13.533 ± 0.003 Å
• α: 90°
• β: 112.86 ± 0.02°
• γ: 90°
• Cell volume: 1248.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes