Information card for entry 4518756

Structure parameters

• Formula: C14 H17 N O4
• Calculated formula: C14 H17 N O4
• SMILES: O1[C@@H](C(=O)N)CCC[C@H]1C(=O)OCc1ccccc1
• Title of publication: Reversal and Amplification of the Enantioselectivity of Biocatalytic Desymmetrization toward Meso Heterocyclic Dicarboxamides Enabled by Rational Engineering of Amidase
• Authors of publication: Ao, Yu-Fei; Hu, Hui-Juan; Zhao, Cheng-Xin; Chen, Peng; Huang, Tingting; Chen, Hui; Wang, Qi-Qiang; Wang, De-Xian; Wang, Mei-Xiang
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 6900 - 6907
• a: 10.2799 ± 0.0002 Å
• b: 5.2046 ± 0.0001 Å
• c: 12.4362 ± 0.0002 Å
• α: 90°
• β: 91.289 ± 0.001°
• γ: 90°
• Cell volume: 665.2 ± 0.02 ų
• Cell temperature: 169.99 ± 0.11 K
• Ambient diffraction temperature: 169.99 ± 0.11 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: 0.0326
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No