Information card for entry 1566957

Structure parameters

• Chemical name: (2R,3S,4R,5S,6R)-6-((benzoyloxy)methyl)-3-(3,3-dimethyl-2-oxobutyl)tetrahydro-2H-pyran-2,4,5-triyl
• Formula: C40 H38 O10
• Calculated formula: C40 H38 O10
• Title of publication: C2-ketonylation of carbohydrates via excited-state palladium-catalyzed 1,2-spin-center shift
• Authors of publication: Zhao, Gaoyuan; Mukherjee, Upasana; Zhou, Lin; Wu, Yue; Yao, Wang; Mauro, Jaclyn N.; Liu, Peng; Ngai, Ming-Yu
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 13.5907 ± 0.0008 Å
• b: 15.0346 ± 0.0009 Å
• c: 18.9632 ± 0.0012 Å
• α: 97.644 ± 0.002°
• β: 101.994 ± 0.002°
• γ: 104.537 ± 0.002°
• Cell volume: 3598 ± 0.4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1074
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No