Information card for entry 1564261

Structure parameters

• Chemical name: Phenyl (S)-2-((4-methoxyphenyl)amino)-2-phenylacetate
• Formula: C21 H19 N O3
• Calculated formula: C21 H19 N O3
• SMILES: O=C(Oc1ccccc1)[C@@H](Nc1ccc(OC)cc1)c1ccccc1
• Title of publication: Organocatalytic asymmetric synthesis of α-amino esters from sulfoxonium ylides
• Authors of publication: Guo, Wengang; Wang, Min; Han, Zhengyu; Huang, Hai; Sun, Jianwei
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 20.228 ± 0.0004 Å
• b: 7.9448 ± 0.0002 Å
• c: 10.7105 ± 0.0002 Å
• α: 90°
• β: 94.888 ± 0.002°
• γ: 90°
• Cell volume: 1715 ± 0.06 ų
• Cell temperature: 99.93 ± 0.17 K
• Ambient diffraction temperature: 99.93 ± 0.17 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No