Information card for entry 4027029

Structure parameters

• Chemical name: 3-(S)-hydroxy-4-(R)-methyl-4-phenyl-dihydro-furan-2-one
• Formula: C11 H12 O3
• Calculated formula: C11 H12 O3
• SMILES: [C@]1([C@@H](C(=O)OC1)O)(c1ccccc1)C
• Title of publication: Histidine-Catalyzed Asymmetric Aldol Addition of Enolizable Aldehydes: Insights into its Mechanism
• Authors of publication: Ulf Scheffler; Rainer Mahrwald
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2310 - 2330
• a: 10.1592 ± 0.0014 Å
• b: 6.5759 ± 0.0007 Å
• c: 14.314 ± 0.002 Å
• α: 90°
• β: 92.95 ± 0.012°
• γ: 90°
• Cell volume: 955 ± 0.2 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: 0.0875
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.221
• Weighted residual factors for all reflections included in the refinement: 0.2257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No