Information card for entry 1505922

Structure parameters

• Formula: C18 H21 N O4
• Calculated formula: C18 H21 N O4
• SMILES: O=C1[C@]([C@@H](NC(=O)OC)/C=C/c2ccccc2)(CCC1)C(=O)C
• 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: 6.3666 ± 0.0004 Å
• b: 15.3404 ± 0.0009 Å
• c: 17.1852 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1678.41 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0455
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No