Information card for entry 1566353

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: 11.8419 ± 0.0001 Å
• b: 11.8419 ± 0.0001 Å
• c: 27.2204 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3305.73 ± 0.04 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0235
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No