Information card for entry 4027031

Structure parameters

• Chemical name: (3R, 4R, 5R)-3-Ethyl-3-methyltetrahydro-2H-pyran-2,4,5-triol
• Formula: C32 H64 O16
• Calculated formula: C32 H64 O16
• Title of publication: Histidine-Catalyzed Asymmetric Aldol Addition of Enolizable Aldehydes: Insights into its Mechanism
• Authors of publication: Ulf Scheffler; Rainer Mahrwald
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2310 - 2330
• a: 11.0893 ± 0.0007 Å
• b: 6.3495 ± 0.0003 Å
• c: 13.239 ± 0.0008 Å
• α: 90°
• β: 96.008 ± 0.005°
• γ: 90°
• Cell volume: 927.06 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0797
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1959
• Weighted residual factors for all reflections included in the refinement: 0.2213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No