Information card for entry 7157901

Structure parameters

• Formula: C13 H14 F N O5
• Calculated formula: C13 H14 F N O5
• SMILES: O1N(=C([C@H]([C@H]1F)c1ccc(cc1)OC)C(=O)OCC)=O
• 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: 7.40072 ± 0.00018 Å
• b: 9.1371 ± 0.0003 Å
• c: 18.7024 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1264.68 ± 0.07 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 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: 0.0449
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No