Information card for entry 2237359

Structure parameters

• Chemical name: 3β-Acetoxy-19-hydroxy-Δ^5^-pregnen-20-one
• Formula: C23 H34 O4
• Calculated formula: C23 H34 O4
• SMILES: O([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)C)C)C1)CO)C(=O)C
• Title of publication: 3β-Acetoxy-19-hydroxy-Δ^5^-pregnen-20-one
• Authors of publication: Meier zu Greffen, Aike; Kranz, Darius P.; Neudörfl, Jörg-M.; Schmalz, Hans-Günther
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o313
• a: 8.696 ± 0.0006 Å
• b: 12.3708 ± 0.0004 Å
• c: 18.3303 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1971.91 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0543
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes