Information card for entry 7064108

Structure parameters

• Formula: C17 H13 F3 N2 O3
• Calculated formula: C17 H13 F3 N2 O3
• 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: 13.0298 ± 0.0007 Å
• b: 7.5259 ± 0.0007 Å
• c: 31.6005 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3098.8 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1781
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No