Information card for entry 2227603

Structure parameters

• Chemical name: Ethyl 7-(2-chlorophenyl)-5-trifluoromethyl-4,7-dihydro-1,2,4-triazolo[1,5-\ <i>a</i>]pyrimidine-6-carboxylate
• Formula: C15 H12 Cl F3 N4 O2
• Calculated formula: C15 H12 Cl F3 N4 O2
• SMILES: CCOC(=O)C1=C(Nc2n(C1c1ccccc1Cl)ncn2)C(F)(F)F
• Title of publication: Ethyl 7-(2-chlorophenyl)-5-trifluoromethyl-4,7-dihydro-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine-6-carboxylate
• Authors of publication: Mou, Jie; Yu, Chen-Xia; Yao, Chang-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2642
• a: 9.8927 ± 0.0012 Å
• b: 6.8055 ± 0.0006 Å
• c: 24.403 ± 0.003 Å
• α: 90°
• β: 99.237 ± 0.009°
• γ: 90°
• Cell volume: 1621.6 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• 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: 0.06
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes