Information card for entry 1505920

Structure parameters

• Formula: C15 H20 F N O5
• Calculated formula: C16 H18 F N O5
• SMILES: Fc1cccc([C@H](NC(=O)OC)[C@]2(C(=O)CCC2)C(=O)OC)c1
• Title of publication: Highly diastereoselective asymmetric Mannich reactions of 1,3-dicarbonyls with acyl imines.
• Authors of publication: Ting, Amal; Lou, Sha; Schaus, Scott E.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 2003 - 2006
• a: 9.754 ± 0.002 Å
• b: 12.086 ± 0.002 Å
• c: 13.614 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1604.9 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0435
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No