Information card for entry 2208909

Structure parameters

• Common name: 16β-Bromo-17-hydroxypregn-4-ene-3,11,20-trione chloroform solvate
• 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 chloroform solvate
• Formula: C22 H28 Br Cl3 O4
• Calculated formula: C22 H28 Br Cl3 O4
• SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1C[C@@H]([C@]2(O)C(=O)C)Br)C)C.ClCCl
• Title of publication: 16β-Bromo-17-hydroxypregn-4-ene-3,11,20-trione chloroform solvate
• Authors of publication: Nie, Qiang; Wang, Jing-Kang; Zhou, Lina
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1777 - o1779
• a: 10.443 ± 0.002 Å
• b: 12.324 ± 0.003 Å
• c: 18.927 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2435.9 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0657
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes