Information card for entry 4129582

Structure parameters

• Formula: C21 H30 O6
• Calculated formula: C21 H30 O6
• SMILES: O(C(=O)[C@]12[C@](O)(CC(=O)[C@H]3[C@@]4(O)[C@](C(=O)CC4)(CC[C@H]13)C)CCCC2)CC.O(C(=O)[C@@]12[C@@](O)(CC(=O)[C@@H]3[C@]4(O)[C@@](C(=O)CC4)(CC[C@@H]13)C)CCCC2)CC
• 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: 13.2747 ± 0.0002 Å
• b: 10.5692 ± 0.0002 Å
• c: 26.994 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3787.3 ± 0.3 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No