Information card for entry 7115611

Structure parameters

• Formula: C15 H12 F N O3
• Calculated formula: C15 H12 F N O3
• SMILES: Fc1ccc(C(=N(=O)c2ccccc2)C(=O)OC)cc1
• Title of publication: An umpolung approach toward N-aryl nitrone construction: a phosphine-mediated addition of 1,2-dicarbonyls to nitroso electrophiles
• Authors of publication: Aditi P. Chavannavar; Allen G. Oliver; Brandon L. Ashfeld
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 10853
• a: 10.1802 ± 0.0005 Å
• b: 10.4053 ± 0.0005 Å
• c: 13.1475 ± 0.0006 Å
• α: 90.7253 ± 0.0019°
• β: 108.201 ± 0.0017°
• γ: 106.189 ± 0.0019°
• Cell volume: 1262.93 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No