Information card for entry 2219063

Structure parameters

• Chemical name: 6β-Chloro-5α-hydroxy-20-oxopregnan-3β-yl acetate
• Formula: C23 H35 Cl O4
• Calculated formula: C23 H35 Cl O4
• SMILES: C1C[C@@H](C[C@@]2([C@@H](C[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1C(=O)C)C)Cl)O)OC(=O)C
• Title of publication: 6β-Chloro-5α-hydroxy-20-oxopregnan-3β-yl acetate
• Authors of publication: Pinto, Rui M. A.; Salvador, Jorge A. R.; Paixão, José A.; Matos Beja, Ana; Ramos Silva, Manuela
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1420
• a: 7.6862 ± 0.0006 Å
• b: 27.484 ± 0.002 Å
• c: 11.1863 ± 0.0009 Å
• α: 90°
• β: 110.094 ± 0.002°
• γ: 90°
• Cell volume: 2219.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes