Information card for entry 1566354

Structure parameters

• Formula: C20 H31 F N2 O4
• Calculated formula: C20 H31 F N2 O4
• SMILES: F[C@](N(=O)=O)([C@H](NC(=O)OC(C)(C)C)CC(C)(C)C)CCc1ccccc1
• Title of publication: Fluorine-induced diastereodivergence discovered in an equally rare enantioselective syn-aza-Henry reaction
• Authors of publication: Bing, Jade A.; Schley, Nathan D.; Johnston, Jeffrey N.
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 11.50004 ± 0.00006 Å
• b: 18.45454 ± 0.0001 Å
• c: 30.36728 ± 0.00018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6444.79 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0315
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No