Information card for entry 2005376

Structure parameters

• Common name: Diester of 16α-hydroxy-prednisolone
• Chemical name: 21-Acetoxy-16α-propionoxy-11β,17α-dihydroxypregna-1,4-diene-3,20-dione monohydrate
• Formula: C26 H36 O9
• Calculated formula: C26 H36 O9
• 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](OC(=O)CC)[C@]2(O)C(=O)COC(=O)C)C)C.O
• Title of publication: 21-Acetoxy-16α-propionoxy-11β,17α-dihydroxypregna-1,4-diene-3,20-dione Monohydrate
• 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: 9
• Pages of publication: 2288 - 2290
• a: 17.172 ± 0.004 Å
• b: 17.172 ± 0.004 Å
• c: 14.965 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3822 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for all reflections: 0.1678
• Weighted residual factors for significantly intense reflections: 0.1477
• Goodness-of-fit parameter for all reflections: 1.005
• Goodness-of-fit parameter for significantly intense reflections: 1.109
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No