Information card for entry 1543657

Structure parameters

• Chemical name: 11β-Hydroxymedroxyprogesterone
• Formula: C22 H32 O4
• Calculated formula: C22 H32 O4
• SMILES: O=C1CC[C@]2(C(=C1)[C@H](C[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C)C
• Title of publication: 11β-Hydroxymedroxyprogesterone
• Authors of publication: Yusop, Sharifah Nurfazilah Wan; Sultan, Sadia; Yamin, Bohari M.; Shah, Syed Adnan Ali; Naz, Humera
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 7
• Pages of publication: x161075
• a: 6.8692 ± 0.0012 Å
• b: 12.221 ± 0.002 Å
• c: 11.7933 ± 0.0019 Å
• α: 90°
• β: 105.726 ± 0.005°
• γ: 90°
• Cell volume: 953 ± 0.3 ų
• Cell temperature: 302 ± 2 K
• Ambient diffraction temperature: 302 ± 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: 0.0664
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes