Information card for entry 4128797

Structure parameters

• Chemical name: rel-(R)-1-((4aR,6S,8aS)-2,5,5,8a-tetramethyl-6-((triisopropylsilyl)oxy)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)prop-2-yn-1-yl pivalate
• Formula: C31 H54 O3 Si
• Calculated formula: C31 H54 O3 Si
• Title of publication: Total Synthesis of Isomalabaricane Triterpenoids.
• Authors of publication: Boyko, Yaroslav D.; Huck, Christopher J.; Sarlah, David
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 36
• Pages of publication: 14131 - 14135
• a: 7.2188 ± 0.0003 Å
• b: 10.7692 ± 0.0004 Å
• c: 39.2149 ± 0.0014 Å
• α: 90°
• β: 93.005 ± 0.001°
• γ: 90°
• Cell volume: 3044.4 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1733
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No