Information card for entry 2004423

Structure parameters

• Chemical name: Methyl 21-acetoxy-11β-hydroxy-1,4-pregnadiene-(22S)-16α,17α-orthoacetate
• Formula: C26 H34 O8
• Calculated formula: C26 H34 O8
• SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1C[C@H]1O[C@@](O[C@@]21C(=O)COC(=O)C)(OC)C)C)C
• Title of publication: (22<i>S</i>)-21-Acetoxy-11β-hydroxy-16α,17α-methylorthoacetoxypregna-1,4-diene-3,20-dione
• Authors of publication: Pniewska, B.; Anulewicz, R.; Uszycka-Horawa, T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 212 - 215
• a: 7.524 ± 0.002 Å
• b: 14.819 ± 0.003 Å
• c: 11.763 ± 0.002 Å
• α: 90°
• β: 107.26 ± 0.03°
• γ: 90°
• Cell volume: 1252.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections: 0.1355
• Weighted residual factors for significantly intense reflections: 0.132
• Goodness-of-fit parameter for all reflections: 1.052
• Goodness-of-fit parameter for significantly intense reflections: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No