Information card for entry 4027027

Structure parameters

• Chemical name: (S)-3-Hydroxy-2,2-dimethyl-3-((4R, 5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl) propanal
• Formula: C11 H20 O4
• Calculated formula: C11 H20 O4
• 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: 10.864 ± 0.002 Å
• b: 13.608 ± 0.003 Å
• c: 15.939 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2356.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0374
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No