Information card for entry 4125094

Structure parameters

• Formula: C29 H36 Cl2 O8
• Calculated formula: C29 H36 Cl2 O8
• SMILES: ClCCl.O=C(O[C@H]1[C@H]2[C@@]3(CCCC[C@]3(O)CC(=O)[C@@H]2[C@@]2(O)CCC(=O)[C@]2(C1)C)C(=O)OCC)c1ccccc1.ClCCl.O=C(O[C@@H]1[C@@H]2[C@]3(CCCC[C@@]3(O)CC(=O)[C@H]2[C@]2(O)CCC(=O)[C@@]2(C1)C)C(=O)OCC)c1ccccc1
• Title of publication: Concise Enantioselective Total Synthesis of Cardiotonic Steroids 19-Hydroxysarmentogenin and Trewianin Aglycone.
• Authors of publication: Kaplan, Will; Khatri, Hem Raj; Nagorny, Pavel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 22
• Pages of publication: 7194 - 7198
• a: 10.1108 ± 0.0002 Å
• b: 12.5567 ± 0.0002 Å
• c: 12.7249 ± 0.0009 Å
• α: 91.518 ± 0.006°
• β: 110.105 ± 0.008°
• γ: 113.487 ± 0.008°
• Cell volume: 1366.1 ± 0.17 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1875
• Weighted residual factors for all reflections included in the refinement: 0.1928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No