Information card for entry 1577408

Structure parameters

• Formula: C13 H9 N O3
• Calculated formula: C13 H9 N O3
• Title of publication: Trifluoromethylation of pyridines through skeletal rearrangement
• Authors of publication: Wang, Haiwen; Bhaduri, Nilanjan; Greaney, Michael F.
• Journal of publication: Chemical Science
• Year of publication: 2026
• a: 6.0757 ± 0.0001 Å
• b: 24.4204 ± 0.0005 Å
• c: 7.3631 ± 0.0002 Å
• α: 90°
• β: 111.53 ± 0.003°
• γ: 90°
• Cell volume: 1016.24 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No