Information card for entry 2205338

Structure parameters

• Chemical name: 16β-Bromo-17α-hydroxypregn-4-ene-3,20-dione methanol solvate
• Formula: C22 H33 Br O4
• Calculated formula: C22 H33 Br O4
• SMILES: Br[C@@H]1[C@@](O)([C@]2(CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2C1)C)C(=O)C.OC
• Title of publication: 16β-Bromo-17α-hydroxypregn-4-ene-3,20-dione methanol solvate
• Authors of publication: Shi Wang; Yongli Wang; Qiang Nie; Aishuang Xiang; Lina Zhou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o563 - o564
• a: 12.008 ± 0.003 Å
• b: 25.192 ± 0.006 Å
• c: 7.0192 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2123.3 ± 0.8 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: 0.0905
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1754
• Weighted residual factors for all reflections included in the refinement: 0.1922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes