Information card for entry 4105371

Structure parameters

• Chemical name: (S)-3-hydroxy-4,4-dimethyldihydrofuran-2(3H)-one
• Formula: C6 H10 O3
• Calculated formula: C6 H10 O3
• SMILES: C1C([C@@H](C(=O)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: 9.8337 ± 0.0013 Å
• b: 9.8337 ± 0.0013 Å
• c: 5.9948 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 502.04 ± 0.11 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections included in the refinement: 0.0479
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No