Information card for entry 7158929

Structure parameters

• Formula: C16 H18 F N O2
• Calculated formula: C16 H18 F N O2
• SMILES: Fc1ccc(C2=CC3(N(O)C(=O)C2)CCCCC3)cc1
• Title of publication: New Reagent Space and New Scope for the Castagnoli-Cushman Reaction of Oximes and 3-Arylglutaconic anhydrides
• Authors of publication: Bannykh, Anton; Levashova, Ekaterina; Bakulina, Olga; Krasavin, Mikhail
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 9.9484 ± 0.0003 Å
• b: 9.9484 ± 0.0003 Å
• c: 11.8653 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1016.99 ± 0.06 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No