Information card for entry 4105370

Structure parameters

• Chemical name: (R)-3-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2,2- dimethylpropanal
• Formula: C10 H18 O4
• Calculated formula: C10 H18 O4
• SMILES: C(=O)C([C@H]([C@H]1COC(C)(C)O1)O)(C)C
• 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: 6.0434 ± 0.0009 Å
• b: 8.5691 ± 0.001 Å
• c: 10.8387 ± 0.0015 Å
• α: 90°
• β: 95.146 ± 0.018°
• γ: 90°
• Cell volume: 559.04 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0305
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No