Information card for entry 2300195

Structure parameters

• Common name: prednisolone succinate
• Chemical name: 11β,17-dihydroxypregna-1,4-diene-3,20-dione-21-succinate
• Formula: C50 H64 O16
• Calculated formula: C50 H64 O16
• SMILES: C1=CC(=O)C=C2[C@@]1(C)[C@H]1[C@H](C[C@]3([C@@H](CC[C@@]3(C(=O)COC(=O)CCC(=O)O)O)[C@@H]1CC2)C)O
• Title of publication: <i>Ab initio</i> structure determination of a pharmaceutical compound, prednisolone succinate, from synchrotron powder data by combination of a genetic algorithm and the maximum entropy method
• Authors of publication: Nishibori, Eiji; Ogura, Tadakatsu; Aoyagi, Shinobu; Sakata, Makoto
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2008
• Journal volume: 41
• Journal issue: 2
• Pages of publication: 292 - 301
• a: 20.9107 ± 0.0003 Å
• b: 9.0536 ± 0.0002 Å
• c: 24.2008 ± 0.0004 Å
• α: 90°
• β: 98.9412 ± 0.0009°
• γ: 90°
• Cell volume: 4525.95 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor R(I) for significantly intense reflections: 0.0381
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.0014 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No