Information card for entry 2013338

Structure parameters

• Formula: C22 H28 O5
• Calculated formula: C22 H28 O5
• SMILES: C1=CC(=O)C=C2CC[C@H]3[C@H]([C@]12C)C(=O)C[C@@]1([C@@H]3C[C@H]([C@]1(C(=O)CO)O)C)C
• Title of publication: 17α,21-Dihydroxy-16β-methylpregna-1,4-diene-3,11,20-trione (meprednisone)
• Authors of publication: Fernández, Daniel; Vega, Daniel; Ellena, Javier A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o187 - o189
• a: 11.4372 ± 0.0004 Å
• b: 7.8901 ± 0.0003 Å
• c: 21.1268 ± 0.0009 Å
• α: 90°
• β: 97.896 ± 0.002°
• γ: 90°
• Cell volume: 1888.42 ± 0.13 ų
• Cell temperature: 120 ± 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: 0.0666
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes