Information card for entry 7118561

Structure parameters

• Chemical name: (3S,5S,8R,9S,10S,13R,14R,16R,17R)-16-hydroxy-10,17-dimethyl-17-((S)-1-((2R,5R)-5-methyl-6-oxotetrahydro-2H-pyran-2-yl)ethyl)tetradecahydro-15H-13,14-epoxycyclopenta[a]phenanthren-3-yl acetate
• Formula: C29 H44 O6
• Calculated formula: C29 H44 O6
• Title of publication: Synthesis of the aglycon of aspafiliosides E and F based on cascade reactions.
• Authors of publication: Wu, Jing-Jing; Shi, Yong; Tian, Wei-Sheng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 1942 - 1944
• a: 9.9607 ± 0.001 Å
• b: 7.291 ± 0.0008 Å
• c: 18.5284 ± 0.0019 Å
• α: 90°
• β: 95.286 ± 0.002°
• γ: 90°
• Cell volume: 1339.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0638
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No