Information card for entry 4027032

Structure parameters

• Formula: C12 H22 O6
• Calculated formula: C12 H22 O6
• 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: 7.6824 ± 0.0012 Å
• b: 8.4578 ± 0.0016 Å
• c: 10.8731 ± 0.0017 Å
• α: 90°
• β: 93.655 ± 0.018°
• γ: 90°
• Cell volume: 705.1 ± 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: 0.0505
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No