Information card for entry 4128081

Structure parameters

• Formula: C31 H31 N O3
• Calculated formula: C31 H31 N O3
• SMILES: N(Cc1ccccc1)(Cc1ccccc1)C[C@@](OCc1ccccc1)(c1ccccc1)C(=O)OC
• Title of publication: Asymmetric Counter-Anion-Directed Aminomethylation: Synthesis of Chiral β-Amino Acids via Trapping of an Enol Intermediate.
• Authors of publication: Kang, Zhenghui; Wang, Yongheng; Zhang, Dan; Wu, Ruibo; Xu, Xinfang; Hu, Wenhao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 4
• Pages of publication: 1473 - 1478
• a: 9.6616 ± 0.0001 Å
• b: 11.6145 ± 0.0001 Å
• c: 11.4666 ± 0.0001 Å
• α: 90°
• β: 96.814 ± 0.001°
• γ: 90°
• Cell volume: 1277.63 ± 0.02 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0274
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No