Information card for entry 7157902

Structure parameters

• Formula: C12 H11 F N2 O6
• Calculated formula: C12 H11 F N2 O6
• Title of publication: Monofluorinated 5-membered rings via fluoromethylene transfer: synthesis of monofluorinated isoxazoline N-oxides.
• Authors of publication: Sperga, Arturs; Kazia, Armands; Veliks, Janis
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 2688 - 2691
• a: 6.781 ± 0.003 Å
• b: 22.97 ± 0.009 Å
• c: 8.2131 ± 0.0019 Å
• α: 90°
• β: 91.101 ± 0.019°
• γ: 90°
• Cell volume: 1279 ± 0.8 ų
• Cell temperature: 170 ± 0.2 K
• Ambient diffraction temperature: 170 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0883
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1915
• Weighted residual factors for all reflections included in the refinement: 0.2043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No