Information card for entry 2231373

Structure parameters

• Common name: Steroid
• Chemical name: 21-Hydroxypregna-1,4-diene-3,20-dione
• Formula: C21 H28 O3
• Calculated formula: C21 H28 O3
• SMILES: O=C1C=C[C@@]2(C(=C1)CC[C@H]1[C@H]2CC[C@@]2([C@@H]1CC[C@H]2C(=O)CO)C)C
• Title of publication: 21-Hydroxypregna-1,4-diene-3,20-dione
• Authors of publication: Yousuf, S.; Bibi, M.; Choudhary, M. I.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2122
• a: 7.5882 ± 0.0009 Å
• b: 11.3506 ± 0.0013 Å
• c: 10.5462 ± 0.0012 Å
• α: 90°
• β: 102.258 ± 0.002°
• γ: 90°
• Cell volume: 887.64 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0476
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes