Information card for entry 2204901

Structure parameters

• Chemical name: 16β-Bromo-17α-hydroxypregn-4-ene-3,20-dione
• Formula: C21 H29 Br O3
• Calculated formula: C21 H29 Br O3
• 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
• Title of publication: 16β-Bromo-17α-hydroxypregn-4-ene-3,20-dione
• 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: 1
• Pages of publication: o1 - o2
• a: 22.565 ± 0.007 Å
• b: 9.393 ± 0.003 Å
• c: 21.052 ± 0.007 Å
• α: 90°
• β: 115.682 ± 0.008°
• γ: 90°
• Cell volume: 4021 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes