Information card for entry 4109524

Structure parameters

• Chemical name: rac-(3S,4R)-3.4-Dihydroxy-6-phenylhexan-2-one
• Formula: C12 H16 O3
• Calculated formula: C12 H16 O3
• SMILES: CC(=O)[C@H]([C@@H](CCc1ccccc1)O)O.CC(=O)[C@@H]([C@H](CCc1ccccc1)O)O
• Title of publication: Amine-Catalyzed Direct Aldol Addition
• Authors of publication: Morris Markert; Michael Mulzer; Bernd Schetter; Rainer Mahrwald
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 7258 - 7259
• a: 6.9438 ± 0.0012 Å
• b: 7.6221 ± 0.0016 Å
• c: 21.557 ± 0.004 Å
• α: 90°
• β: 94.07 ± 0.02°
• γ: 90°
• Cell volume: 1138.1 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0958
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.185
• Weighted residual factors for all reflections included in the refinement: 0.2058
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No