Information card for entry 2108471

Structure parameters

• Formula: C22 H24 N2 O7 S
• Calculated formula: C22 H24 N2 O7 S
• SMILES: S(=O)(=O)(C[C@@H](N1C(=O)c2c(NC(=O)C)cccc2C1=O)c1ccc(OC)c(OCC)c1)C
• Title of publication: Understanding the formation of apremilast cocrystals
• Authors of publication: Dudek, Marta K.; Wielgus, Ewelina; Paluch, Piotr; Śniechowska, Justyna; Kostrzewa, Maciej; Day, Graeme M.; Bujacz, Grzegorz D.; Potrzebowski, Marek J.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 5
• a: 8.71353 ± 0.00013 Å
• b: 29.496 ± 0.0006 Å
• c: 17.6717 ± 0.0002 Å
• α: 90°
• β: 97.937 ± 0.0014°
• γ: 90°
• Cell volume: 4498.37 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes