Information card for entry 4128079

Structure parameters

• Formula: C15 H21 N O5
• Calculated formula: C15 H21 N O5
• SMILES: O[C@](c1ccccc1)(C(=O)OC)CNC(=O)OC(C)(C)C
• 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: 5.9401 ± 0.0001 Å
• b: 10.656 ± 0.0001 Å
• c: 23.6934 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1499.74 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0321
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No