Information card for entry 4027028

Structure parameters

• Chemical name: (S)-3-Hydroxy-2,2-dimethyl-3-((4R, 4'R, 5R)-2,2,2',2' -tetramethyl-4,4'-bi(1,3-dioxolan)-5-yl)propanal
• Formula: C15 H26 O6
• Calculated formula: C15 H26 O6
• SMILES: C(=O)C([C@H]([C@H]1[C@H]([C@@H]2COC(C)(C)O2)OC(C)(C)O1)O)(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: 8.6771 ± 0.0003 Å
• b: 10.9779 ± 0.0003 Å
• c: 16.9366 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1613.32 ± 0.09 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: 0.0414
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No