Information card for entry 4031893

Structure parameters

• Formula: C22 H23 Cl N2 O4
• Calculated formula: C22 H23 Cl N2 O4
• SMILES: Clc1ccc(C(=O)N[C@@H](c2ccccc2C(=O)N2CCCC2)C(=O)OCC)cc1
• Title of publication: Preparation of Enantiomerically Pure Perfluorobutanesulfinamide and Its Application to the Asymmetric Synthesis of α-Amino Acids.
• Authors of publication: Wangweerawong, Apiwat; Hummel, Joshua R.; Bergman, Robert G.; Ellman, Jonathan A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 4
• Pages of publication: 1547 - 1557
• a: 8.5086 ± 0.0006 Å
• b: 10.4268 ± 0.0008 Å
• c: 13.873 ± 0.001 Å
• α: 103.623 ± 0.009°
• β: 99.874 ± 0.008°
• γ: 90.545 ± 0.009°
• Cell volume: 1176.83 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1181
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.1985
• Weighted residual factors for all reflections included in the refinement: 0.2282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No