Information card for entry 2209852

Structure parameters

• Formula: C21 H26 O3
• Calculated formula: C21 H26 O3
• SMILES: [C@@]12(C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](C[C@]2([C@H]1CC=C2C(=O)C)C)O)C
• Title of publication: 11β-Hydroxypregna-1,4,16-triene-3,20-dione
• Authors of publication: Xiaohong, Wu; Wang, Yongli; Zhou,Lina
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3299 - o3300
• a: 6.2265 ± 0.0012 Å
• b: 14.862 ± 0.003 Å
• c: 19.561 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1810.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes