Information card for entry 4033902

Structure parameters

• Formula: C13 H17 N O4 S
• Calculated formula: C13 H17 N O4 S
• SMILES: S(c1ccc([C@H](O)[C@@H](NC(=O)C)C(=O)OC)cc1)C
• Title of publication: Highly Diastereo- and Enantioselective Access to syn-α-Amido β-Hydroxy Esters via Ruthenium-Catalyzed Dynamic Kinetic Resolution-Asymmetric Hydrogenation.
• Authors of publication: Lu, Bin; Wu, Xiaoyu; Li, Chengyang; Ding, Guangni; Li, Wanfang; Xie, Xiaomin; Zhang, Zhaoguo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 6
• Pages of publication: 3201 - 3213
• a: 7.3786 ± 0.0002 Å
• b: 11.8974 ± 0.0003 Å
• c: 8.0186 ± 0.0002 Å
• α: 90°
• β: 96.195 ± 0.001°
• γ: 90°
• Cell volume: 699.81 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0226
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No