Information card for entry 2227950

Structure parameters

• Chemical name: 4-(4-Chloro-5-methyl-3-trifluoromethyl-1<i>H</i>-pyrazol-1-yl)-6-(prop-2- ynyloxy)pyrimidine
• Formula: C12 H8 Cl F3 N4 O
• Calculated formula: C12 H8 Cl F3 N4 O
• SMILES: C#CCOc1ncnc(c1)n1nc(c(c1C)Cl)C(F)(F)F
• Title of publication: 4-(4-Chloro-5-methyl-3-trifluoromethyl-1<i>H</i>-pyrazol-1-yl)-6-(prop-2-ynyloxy)pyrimidine
• Authors of publication: Xie, Ru-Liang; Zhang, Tao; Cao, Ao-Cheng; Mei, Xiang-Dong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2307
• a: 7.8331 ± 0.0013 Å
• b: 7.7258 ± 0.0012 Å
• c: 21.757 ± 0.004 Å
• α: 90°
• β: 99.27 ± 0.011°
• γ: 90°
• Cell volume: 1299.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0523
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes