Information card for entry 2226568

Structure parameters

• Chemical name: (1-Phenyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl pyridine-3-carboxylate
• Formula: C15 H12 N4 O2
• Calculated formula: C15 H12 N4 O2
• SMILES: O=C(OCc1nnn(c1)c1ccccc1)c1cnccc1
• Title of publication: (1-Phenyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl pyridine-3-carboxylate
• Authors of publication: Karimov, Zakirjon; Abdugafurov, Ibrakhim; Talipov, Samat; Tashkhodjaev, Bakhodir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1674
• a: 5.5178 ± 0.0005 Å
• b: 23.65 ± 0.002 Å
• c: 10.287 ± 0.002 Å
• α: 90°
• β: 91.841 ± 0.014°
• γ: 90°
• Cell volume: 1341.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes