Information card for entry 7113906

Structure parameters

• Chemical name: 2-Ethyl-3,5-dimethyl-4,6-diphenyl-tetrahydropyran-2,4-diol
• Formula: C21 H26 O3
• Calculated formula: C21 H26 O3
• SMILES: O1[C@@](O)([C@H]([C@@](O)([C@H]([C@@H]1c1ccccc1)C)c1ccccc1)C)CC.O1[C@](O)([C@@H]([C@](O)([C@@H]([C@H]1c1ccccc1)C)c1ccccc1)C)CC
• Title of publication: The elusive aldol reaction of enolates with aldolates ‒ a highly stereoselective process using three different carbonyl components
• Authors of publication: Schmittel, Michael; Haeuseler, Andreas; Nilges, Tom; Pfitzner, Arno
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 1
• Pages of publication: 34 - 35
• a: 10.9177 ± 0.0009 Å
• b: 17.2334 ± 0.001 Å
• c: 9.4999 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1787.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103630
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No