Information card for entry 2001546

Structure parameters

• Formula: C13 H18 O2
• Calculated formula: C13 H18 O2
• Title of publication: Structure of (<i>S</i>)-(+)-ibuprofen
• Authors of publication: Freer, A. A.; Bunyan, J. M.; Shankland, N.; Sheen, D. B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 7
• Pages of publication: 1378 - 1380
• a: 12.462 ± 0.003 Å
• b: 8.035 ± 0.003 Å
• c: 13.539 ± 0.004 Å
• α: 90°
• β: 112.89 ± 0.03°
• γ: 90°
• Cell volume: 1248.9 ± 0.7 ų
• Cell temperature: 291 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 significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.067
• Goodness-of-fit parameter for significantly intense reflections: 3.09
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No