Information card for entry 2210256

Structure parameters

• Chemical name: 17-acetyl-16-bromo-17-hydroxy-10,13-dimethyl-1,6,7,8,9,10,12,13,14, 15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene-3,11-dione
• Formula: C22 H31 Br O5
• Calculated formula: C22 H31 Br O5
• SMILES: Br[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4([C@H]3C(=O)C[C@@]2([C@@]1(O)C(=O)C)C)C.OC
• Title of publication: 16β-Bromo-17α-hydroxypregn-4-ene-3,11,20-trione methanol solvate
• Authors of publication: Zhang Haitao; Nie, Qiang; Chen, Ying; Wang, Jingkang; Zhou,Lina
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4075 - o4077
• a: 8.603 ± 0.0017 Å
• b: 12.235 ± 0.002 Å
• c: 20.001 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2105.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0452
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes