Information card for entry 7213483

Structure parameters

• Chemical name: (20S)-20-iodo-4-pregnen-3-one
• Formula: C21 H31 I O
• Calculated formula: C21 H31 I O
• SMILES: C1CC(=O)C=C2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1[C@H](C)I)C
• 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: 6.6963 ± 0.0019 Å
• b: 11.819 ± 0.003 Å
• c: 24.686 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1953.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.11
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No