Information card for entry 1559402

Structure parameters

• Formula: C21 H30 O5
• Calculated formula: C21 H30 O5
• SMILES: C1CC(=O)C=C2CC[C@@H]3[C@@H]([C@@]12C)[C@@H](O)C[C@]1([C@H]3CC[C@]1(O)C(=O)CO)C
• Title of publication: Cortisone and cortisol break hydrogen-bonding rules to make a drug‒prodrug solid solution
• Authors of publication: Verma, Vivek; Bordignon, Simone; Chierotti, Michele R.; Lestari, Monica; Lyons, Kieran; Padrela, Luis; Ryan, Kevin M.; Lusi, Matteo
• Journal of publication: IUCrJ
• Year of publication: 2020
• Journal volume: 7
• Journal issue: 6
• a: 10.1439 ± 0.0014 Å
• b: 12.4255 ± 0.0016 Å
• c: 30.496 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3843.8 ± 1 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.4719
• Residual factor for significantly intense reflections: 0.098
• Weighted residual factors for significantly intense reflections: 0.2175
• Weighted residual factors for all reflections included in the refinement: 0.3915
• Goodness-of-fit parameter for all reflections included in the refinement: 0.828
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No