Information card for entry 7064107

Structure parameters

• Formula: C20 H14 F3 N O2
• Calculated formula: C20 H14 F3 N O2
• 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: 5.2062 ± 0.0006 Å
• b: 13.1121 ± 0.0008 Å
• c: 24.064 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1642.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1292
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1895
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No