Information card for entry 4105372

Structure parameters

• Chemical name: (S)-((R)-2,2-dimethyl-1,3-dioxalan-4-yl)((S)-4-(hydroxymethyl)2,2- dimethyl-1,3-dioxolan-4-yl)methanol
• Formula: C12 H22 O6
• Calculated formula: C12 H22 O6
• SMILES: [C@@H]1(COC(C)(C)O1)[C@@H]([C@@]1(COC(C)(C)O1)CO)O
• Title of publication: Asymmetric Histidine-Catalyzed Cross-Aldol Reactions of Enolizable Aldehydes: Access to Defined Configured Quaternary Stereogenic Centers
• Authors of publication: Morris Markert; Ulf Scheffler; Rainer Mahrwald
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 16642 - 16643
• a: 8.0425 ± 0.0013 Å
• b: 6.6274 ± 0.0008 Å
• c: 25.446 ± 0.005 Å
• α: 90°
• β: 93.479 ± 0.014°
• γ: 90°
• Cell volume: 1353.8 ± 0.4 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: 0.1142
• Residual factor for significantly intense reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.2102
• Weighted residual factors for all reflections included in the refinement: 0.2329
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No