Information card for entry 2209369

Structure parameters

• Chemical name: Ethyl 5-oxo-4-[(2-pyridylmethylene)amino]-3-(2-thieylmethyl)-4,5-dihydro- 1H-1,2,4-triazole-1-acetate
• Formula: C17 H17 N5 O3 S
• Calculated formula: C17 H17 N5 O3 S
• SMILES: c1ccc(CC2=NN(C(=O)N2\N=C\c2ccccn2)CC(=O)OCC)s1
• Title of publication: Ethyl 5-oxo-4-[(2-pyridylmethylene)amino]-3-(2-thienylmethyl)-4,5-dihydro-1<i>H</i>-1,2,4-triazole-1-acetate (TF‒<i>S</i>-pyridine-3-ester)
• Authors of publication: Yılmaz, Işıl; Arslan, Burcu; Kazak, Canan; Sancak, Kemal; Er, Mustafa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2778 - o2780
• a: 4.7932 ± 0.0016 Å
• b: 11.326 ± 0.003 Å
• c: 33.233 ± 0.016 Å
• α: 90°
• β: 90.66 ± 0.03°
• γ: 90°
• Cell volume: 1804 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1671
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.2313
• Weighted residual factors for all reflections included in the refinement: 0.2748
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes