Information card for entry 7155333

Structure parameters

• Chemical name: 6-methyl-3-(pyridin-2-yl)-[1,2,4]triazolo[4,3-a]pyridine
• Formula: C12 H10 N4
• Calculated formula: C12 H10 N4
• SMILES: n12c(nnc2ccc(c1)C)c1ncccc1
• 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: 7.5325 ± 0.0007 Å
• b: 8.2606 ± 0.0007 Å
• c: 9.0301 ± 0.0008 Å
• α: 73.705 ± 0.008°
• β: 83.998 ± 0.008°
• γ: 68.21 ± 0.008°
• Cell volume: 500.78 ± 0.08 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No