Information card for entry 2015083

Structure parameters

• Common name: S-ibuprofen sodium dihydrate
• Chemical name: sodium S-α-Methyl-4-(isobutyl)phenylacetate dihydrate
• Formula: C13 H21 Na O4
• Calculated formula: C13 H21 Na O4
• SMILES: O.CC(C)Cc1ccc([C@@H](C(=O)[O-])C)cc1.[Na+].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: 5.7767 ± 0.0005 Å
• b: 6.0835 ± 0.0005 Å
• c: 23.88 ± 0.002 Å
• α: 83.151 ± 0.001°
• β: 86.482 ± 0.001°
• γ: 61.612 ± 0.001°
• Cell volume: 733.01 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes