Information card for entry 7220846

Structure parameters

• Formula: C17 H17 N O4
• Calculated formula: C17 H17 N O4
• SMILES: C(=O)(c1ccccc1)N[C@@H](C(=O)OC)[C@@H](c1ccccc1)O
• Title of publication: Asymmetric transfer hydrogenation of α-amino β-keto ester hydrochlorides through dynamic kinetic resolution
• Authors of publication: Echeverria, Pierre-Georges; Cornil, Johan; Ferard, Charlene; Guérinot, Amandine; Cossy, Janine; Phansavath, Phannarath; Vidal, Virginie
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 11.6565 ± 0.0009 Å
• b: 5.2736 ± 0.0004 Å
• c: 13.0287 ± 0.001 Å
• α: 90°
• β: 103.783 ± 0.006°
• γ: 90°
• Cell volume: 777.83 ± 0.11 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections: 0.1231
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9841
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No