Information card for entry 2226055

Structure parameters

• Chemical name: Ethyl 4-(3-ethyl-5-oxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-yl)benzoate
• Formula: C13 H15 N3 O3
• Calculated formula: C13 H15 N3 O3
• SMILES: C1(=O)NN=C(CC)N1c1ccc(cc1)C(=O)OCC
• Title of publication: Ethyl 4-(3-ethyl-5-oxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-yl)benzoate
• Authors of publication: Ünver, Yasemin; Köysal, Yavuz; Tanak, Hasan; Ünlüer, Dilek; Işık, Şamil
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1294
• a: 13.6111 ± 0.0011 Å
• b: 4.097 ± 0.0002 Å
• c: 24.172 ± 0.002 Å
• α: 90°
• β: 100.063 ± 0.007°
• γ: 90°
• Cell volume: 1327.21 ± 0.17 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: 0.0776
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes