Information card for entry 7064106

Structure parameters

• Formula: C17 H14 F3 N O4
• Calculated formula: C17 H14 F3 N O4
• Title of publication: Silver or copper-catalyzed ring opening [3+2] annulation of 2-polyfluoroalkyl chromones/6-polyfluoroalkyl pyran-4H-ones with methylene isocyanides: regioselective synthesis of 3-polyfluoroalkyl pyrroles
• Authors of publication: Kochnev, Ivan A.; Barkov, Alexey Yu.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 46
• Pages of publication: 20254 - 20263
• a: 7.7224 ± 0.0007 Å
• b: 14.8067 ± 0.0013 Å
• c: 15.0191 ± 0.0011 Å
• α: 107.418 ± 0.007°
• β: 97.252 ± 0.007°
• γ: 95.632 ± 0.007°
• Cell volume: 1608.6 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.2098
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1746
• Weighted residual factors for all reflections included in the refinement: 0.2658
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No