Information card for entry 4027037

Structure parameters

• Formula: C16 H30 O6 Si
• Calculated formula: C16 H30 O6 Si
• SMILES: [Si]1(O[C@@H]([C@@]2(OC(O[C@H]2C)(C)C)CO1)[C@H]1OC(O[C@H]1C)(C)C)(C)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: 7.3165 ± 0.0003 Å
• b: 9.6178 ± 0.0003 Å
• c: 26.2338 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1846.04 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0502
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No