Information card for entry 4129580

Structure parameters

• Formula: C21 H28 O5
• Calculated formula: C21 H28 O5
• SMILES: O=C(OCC)[C@]12CCCCC1=CC(=O)[C@@H]1[C@@H]2CC[C@@]2(C(=O)CC[C@]12O)C
• Title of publication: Concise Enantioselective Synthesis of Oxygenated Steroids via Sequential Copper(II)-Catalyzed Michael Addition/Intramolecular Aldol Cyclization Reactions.
• Authors of publication: Cichowicz, Nathan R.; Kaplan, Will; Khomutnyk, Yaroslav; Bhattarai, Bijay; Sun, Zhankui; Nagorny, Pavel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 45
• Pages of publication: 14341 - 14348
• a: 6.1072 ± 0.0001 Å
• b: 13.8815 ± 0.0003 Å
• c: 21.5452 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1826.54 ± 0.14 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.0279
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No