Information card for entry 7213480

Structure parameters

• Chemical name: (20R)-13β,14β-oxido-20-hydroxy-17(13->18)abeo-4-pregnen-3-one
• Formula: C21 H30 O3
• Calculated formula: C21 H30 O3
• SMILES: C1CC(=O)C=C2CC[C@@H]3[C@@H]([C@@]12C)CC[C@@]12[C@@]3(CC[C@@H](C1)[C@@H](C)O)O2
• Title of publication: Rearrangement of 18-iodo- and 20-iodopregnanes mediated by iodosyl derivatives
• Authors of publication: Nicoletti, Daniel; Ghini, Alberto A.; Baggio, Ricardo F.; Garland, M. Teresa; Burton, Gerardo
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 13
• Pages of publication: 1511
• a: 7.976 ± 0.003 Å
• b: 9.399 ± 0.004 Å
• c: 24.084 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1805.5 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1194
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No