Information card for entry 4513610

Structure parameters

• Formula: C20 H20 Cl N O4
• Calculated formula: C20 H20 Cl N O4
• SMILES: Clc1ccc([C@@H]2[C@H](C(=O)OC)N[C@@H]([C@H]2C(=O)OC)c2ccccc2)cc1
• Title of publication: Aromatic-Amide-Derived Nonbiaryl Atropisomer as Highly Efficient Ligand for Asymmetric Silver-Catalyzed [3 + 2] Cycloaddition
• Authors of publication: Bai, Xing-Feng; Xu, Zheng; Xia, Chun-Gu; Zheng, Zhan-Jiang; Xu, Li-Wen
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 6016
• a: 8.1602 ± 0.0016 Å
• b: 11.357 ± 0.002 Å
• c: 20.59 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1908.2 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0622
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No