Information card for entry 2202648

Structure parameters

• Common name: 1-β-hydroxycorticosterone
• Chemical name: 4-Pregnen-1β, 11β, 21-triol-3, 20-dione
• Formula: C21 H31 O5.5
• Calculated formula: C21 H31 O5.5
• SMILES: O[C@@H]1CC(=O)C=C2CC[C@@H]3[C@@H]([C@@]12C)[C@@H](O)C[C@]1([C@H]3CC[C@@H]1C(=O)CO)C.O
• Title of publication: 1-β-Hydroxycorticosterone hemihydrate
• Authors of publication: Gadepalli, Rama Sarma V. S.; Rimoldi, John M.; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o1525 - o1527
• a: 7.781 ± 0.002 Å
• b: 10.598 ± 0.003 Å
• c: 12.432 ± 0.004 Å
• α: 95.131 ± 0.011°
• β: 107.49 ± 0.012°
• γ: 97.32 ± 0.02°
• Cell volume: 960.9 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes