Information card for entry 2006278

Structure parameters

• Common name: ibuprofen
• Chemical name: 2-(4-Isobutylphenyl)propanoic acid
• Formula: C13 H18 O2
• Calculated formula: C13 H18 O2
• SMILES: OC(=O)C(C)c1ccc(cc1)CC(C)C
• Title of publication: Refinement of Ibuprofen at 100 K by Single-Crystal Pulsed Neutron Diffraction
• Authors of publication: Shankland, Norman; Wilson, Chick C.; Florence, Alastair J.; Cox, Philip J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Pages of publication: 951 - 954
• a: 14.397 ± 0.008 Å
• b: 7.818 ± 0.004 Å
• c: 10.506 ± 0.006 Å
• α: 90°
• β: 99.7 ± 0.03°
• γ: 90°
• Cell volume: 1165.6 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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 significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.053
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No