Information card for entry 2015082

Structure parameters

• Common name: R/S-ibuprofen sodium dihydrate
• Chemical name: sodium (RS)-α-methyl [4-(isobutyl)phenyl]acetate dihydrate
• Formula: C13 H21 Na O4
• Calculated formula: C13.012 H20.978 Na O4
• SMILES: C(=O)(C(c1ccc(cc1)CC(C)C)C)[O-].[Na+].O.O
• Title of publication: Similarity in structures of racemic and enantiomeric ibuprofen sodium dihydrates
• Authors of publication: Zhang, Yue-Gang; Grant, David J. W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: m435 - m438
• a: 5.7396 ± 0.0004 Å
• b: 6.0284 ± 0.0004 Å
• c: 23.8301 ± 0.0017 Å
• α: 83.457 ± 0.001°
• β: 89.241 ± 0.001°
• γ: 63.154 ± 0.001°
• Cell volume: 730.2 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes