Information card for entry 4112560

Structure parameters

• Formula: C20 H24 O4
• Calculated formula: C20 H24 O4
• SMILES: O=C[C@@]1([C@H]([C@@H]2CCc3cc(OC)ccc3C2=CC1)C(=O)OCC)C
• Title of publication: Simple, Catalytic Enantioselective Syntheses of Estrone and Desogestrel
• Authors of publication: Qi-Ying Hu; Pankaj D. Rege; E. J. Corey
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 5984 - 5986
• a: 9.4271 ± 0.0012 Å
• b: 9.8702 ± 0.0012 Å
• c: 18.813 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1750.5 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0477
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No