Information card for entry 4510385

Structure parameters

• Formula: C13 H21 Na O4
• Calculated formula: C13 H21 Na O4
• SMILES: CC(C)Cc1ccc(C(C(=O)[O-])C)cc1.[Na+].O.O
• Title of publication: Solid‒Solid Transition between Hydrated Racemic Compound and Anhydrous Conglomerate in Na-Ibuprofen: A Combined X-ray Diffraction, Solid-State NMR, Calorimetric, and Computational Study
• Authors of publication: Rossi, Patrizia; Macedi, Eleonora; Paoli, Paola; Bernazzani, Luca; Carignani, Elisa; Borsacchi, Silvia; Geppi, Marco
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 2441
• a: 5.7035 ± 0.0007 Å
• b: 5.9553 ± 0.0007 Å
• c: 23.535 ± 0.002 Å
• α: 82.94 ± 0.009°
• β: 84.447 ± 0.009°
• γ: 63.14 ± 0.012°
• Cell volume: 706.97 ± 0.15 ų
• Cell temperature: 15 K
• Ambient diffraction temperature: 15 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: 0.1103
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1689
• Weighted residual factors for all reflections included in the refinement: 0.1972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No