Information card for entry 2014850

Structure parameters

• Common name: 21-De-oxy cortisone
• Chemical name: 4-Pregnen-17α-ol-3,11,20-trione
• Formula: C21 H28 O4
• Calculated formula: C21 H28 O4
• SMILES: C1CC(=O)C=C2CC[C@@H]3[C@@H]([C@@]12C)C(=O)C[C@]1([C@H]3CC[C@]1(O)C(=O)C)C
• Title of publication: 21-Deoxycortisone (17α-hydroxy-4-pregnene-3,11,20-trione)
• Authors of publication: Raja Dey; Vratislav Langer; P. Roychowdhury; S. Roychowdhury; M. G. B. Drew
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o201 - o203
• a: 7.297 ± 0.002 Å
• b: 7.297 ± 0.002 Å
• c: 30.304 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1397.4 ± 0.6 ų
• Cell temperature: 153.7 ± 0.1 K
• Ambient diffraction temperature: 153.7 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes