Information card for entry 4129024

Structure parameters

• Formula: C23 H34 O7
• Calculated formula: C23 H34 O7
• SMILES: O=C1OCC(=C1)[C@H]1CC[C@@]2(O)[C@]1(C)C[C@@H](O)[C@H]1[C@H]2CC[C@]2(O)C[C@@H](O)CC[C@]12CO
• Title of publication: Modular Total Synthesis and Cell-Based Anticancer Activity Evaluation of Ouabagenin and Other Cardiotonic Steroids with Varying Degrees of Oxygenation.
• Authors of publication: Khatri, Hem Raj; Bhattarai, Bijay; Kaplan, Will; Li, Zhongzheng; Curtis Long, Marcus John; Aye, Yimon; Nagorny, Pavel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 12
• Pages of publication: 4849 - 4860
• a: 7.36657 ± 0.00008 Å
• b: 9.85708 ± 0.00014 Å
• c: 14.2852 ± 0.00019 Å
• α: 90°
• β: 94.3143 ± 0.0011°
• γ: 90°
• Cell volume: 1034.35 ± 0.02 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No