Information card for entry 4105369

Structure parameters

• Chemical name: (2S,6R)-6-(benzyloxymethyl)-2-isopropyl-5,5-dimethyl-1,3-dioxan-4-ol
• Formula: C17 H26 O4
• Calculated formula: C17 H26 O4
• SMILES: [C@H]1(C(C)C)O[C@H](C([C@H](O1)O)(C)C)COCc1ccccc1
• 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: 6.1733 ± 0.0006 Å
• b: 11.7996 ± 0.0014 Å
• c: 22.9584 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1672.3 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1963
• Weighted residual factors for all reflections included in the refinement: 0.2023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No