Information card for entry 2225527

Structure parameters

• Chemical name: (20<i>S</i>)-20-Acetamido-18-chloro-5α-pregnan-3β-yl acetate
• Formula: C25 H40 Cl N O3
• Calculated formula: C25 H40 Cl N O3
• SMILES: ClC[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OC(=O)C)CC[C@]34C)[C@@H]1CC[C@@H]2[C@@H](NC(=O)C)C
• Title of publication: (20<i>S</i>)-20-Acetamido-18-chloro-5α-pregnan-3β-yl acetate
• Authors of publication: Benn, Michael; Vohra, Kanwal Nain; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o933
• a: 7.6604 ± 0.0004 Å
• b: 9.7796 ± 0.0004 Å
• c: 16.8301 ± 0.0008 Å
• α: 90°
• β: 96.398 ± 0.002°
• γ: 90°
• Cell volume: 1252.99 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes