Information card for entry 8105764

Structure parameters

• Formula: C28 H48 N2 O3
• Calculated formula: C28 H48 N2 O3
• SMILES: O[C@H]1C[C@]2([C@H]([C@@H](O)[C@H]1NC(=O)C(=C\C)\C)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C
• Title of publication: Crystal structure of (E)-N-((2S,3S,4R,10R,13S, 17S)-17-(1-(dimethylamino) ethyl)-2,4-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)-2-methylbut-2-enamide, C24H48N2O3
• Authors of publication: Wu, Qi-Yun; Wu, Ji-Chun; Huo, Shao-Jie; He, Xi-Chen; Du, Jiang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 3
• Pages of publication: 513 - 516
• a: 14.805 ± 0.003 Å
• b: 10.0557 ± 0.0018 Å
• c: 18.061 ± 0.003 Å
• α: 90°
• β: 98.935 ± 0.005°
• γ: 90°
• Cell volume: 2656.2 ± 0.8 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.109
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.1955
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No