Information card for entry 2239554

Structure parameters

• Chemical name: Ethyl 5-methyl-7-phenyl-1,2,4-triazolo[4,3-<i>a</i>]pyrimidine-6-carboxylate
• Formula: C15 H14 N4 O2
• Calculated formula: C15 H14 N4 O2
• SMILES: CCOC(=O)c1c(nc2n(c1C)ncn2)c1ccccc1
• Title of publication: Ethyl 5-methyl-7-phenyl-1,2,4-triazolo[4,3-<i>a</i>]pyrimidine-6-carboxylate
• Authors of publication: AboulWafa, Omaima M.; Farghaly, Ahmed M.; Teleb, Mohamed; Sinoussy, Khaled S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o672 - o673
• a: 10.322 ± 0.002 Å
• b: 8.1678 ± 0.0019 Å
• c: 16.798 ± 0.004 Å
• α: 90°
• β: 92.111 ± 0.004°
• γ: 90°
• Cell volume: 1415.2 ± 0.5 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: 0.1083
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.1659
• Weighted residual factors for all reflections included in the refinement: 0.1824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes