Information card for entry 7155334

Structure parameters

• Chemical name: 6-fluoro-3-phenyl-[1,2,4]triazolo[4,3-a]pyridine
• Formula: C12 H8 F N3
• Calculated formula: C12 H8 F N3
• SMILES: Fc1cn2c(nnc2cc1)c1ccccc1
• Title of publication: I2-TBHP-catalyzed one-pot highly efficient synthesis of 4,3-fused 1,2,4-triazoles from N-tosylhydrazones and aromatic N-heterocycles via intermolecular formal 1,3-dipolar cycloaddition.
• Authors of publication: Inturi, Surendra Babu; Kalita, Biswajit; Ahamed, A. Jafar
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 47
• Pages of publication: 11061 - 11064
• a: 6.5842 ± 0.001 Å
• b: 10.527 ± 0.003 Å
• c: 14.581 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1010.6 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.0634
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No