Information card for entry 8105777

Structure parameters

• Formula: C31 H48 N2 O
• Calculated formula: C31 H48 N2 O
• SMILES: O=C(N([C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)C)c1ccccc1
• Title of publication: Crystal structure of N-((3R,10S,13S,17S)-17-((S)-1-(dimethylamino)ethyl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)-N-methylbenzamide, C31H48N2O
• Authors of publication: Tan, Bo; Wu, Qi-Yun; Wu, Ji-Chun; Huo, Shao-Jie; He, Xi-Cheng; Du, Jiang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 3
• Pages of publication: 551 - 553
• a: 6.53 ± 0.002 Å
• b: 11.728 ± 0.004 Å
• c: 35.236 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2698.5 ± 1.5 ų
• Cell temperature: 220 K
• Ambient diffraction temperature: 220 K
• Number of distinct elements: 4
• 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: 0.0724
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No