Information card for entry 8104571

Structure parameters

• Formula: C37 H56 N O4.5
• Calculated formula: C37 H56 N O4.5
• Title of publication: Crystal structure of (8R,10R,14R,Z)-12-hydroxy-2-((6-methoxypyridin-2-yl)methylene)-4,4,8,10,14-pentamethyl-17-((R)-2,6,6-trimethyltetrahydro-2H-pyran-2-yl)hexadecahydro-3H-cyclopenta[a]phenanthren-3-one–water (2/1), C37H56NO4.5
• Authors of publication: Luo, Qin; Meng, Qing-Guo; Hou, Gui-Ge; Jiang, Sheng; Jin, Yong-Sheng; Gao, Yue
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 6
• Pages of publication: 1223 - 1226
• a: 10.4368 ± 0.0001 Å
• b: 10.4368 ± 0.0001 Å
• c: 61.5166 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6700.81 ± 0.15 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No