Information card for entry 7158822

Structure parameters

• Formula: C18 H16 F N O3
• Calculated formula: C18 H16 F N O3
• SMILES: F[C@@]1(Oc2c(C1=O)cccc2)[C@](NC(=O)C)(c1ccccc1)C.F[C@]1(Oc2c(C1=O)cccc2)[C@@](NC(=O)C)(c1ccccc1)C
• Title of publication: Metal-free aminofluorination of α-diazo 2H-benzopyran-4-one: Convenient access to β-fluoramides
• Authors of publication: Zhang, Wentao; Sun, Minghao; You, Kejia; Pang, Yunfei; Ma, Baochun
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 10.6683 ± 0.0003 Å
• b: 9.5705 ± 0.0003 Å
• c: 30.9059 ± 0.0009 Å
• α: 90°
• β: 93.539 ± 0.003°
• γ: 90°
• Cell volume: 3149.5 ± 0.16 ų
• Cell temperature: 290.83 ± 0.1 K
• Ambient diffraction temperature: 290.83 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No