Information card for entry 4129023

Structure parameters

• Formula: C19 H26 O5
• Calculated formula: C19 H26 O5
• SMILES: O=C1CC[C@@]2([C@H]3[C@@H](O)C[C@@]4([C@H](O)CC[C@]4(O)[C@@H]3C=CC2=C1)C)CO
• 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: 6.3267 ± 0.0002 Å
• b: 8.6439 ± 0.0003 Å
• c: 29.68 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1623.12 ± 0.13 ų
• Cell temperature: 95 K
• Ambient diffraction temperature: 95 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: 0.0435
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No