Information card for entry 1549607

Structure parameters

• Chemical name: 1-Methyl-4-phenyl-3-[4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine
• Formula: C19 H13 F3 N4
• Calculated formula: C19 H13 F3 N4
• SMILES: FC(F)(F)c1ccc(c2nn(c3ncnc(c23)c2ccccc2)C)cc1
• Title of publication: 1-Methyl-4-phenyl-3-[4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine
• Authors of publication: El Hafi, Mohamed; Boulhaoua, Mohammed; Lahmidi, Sanae; Ramli, Youssef; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 6
• Pages of publication: x180875
• a: 15.0553 ± 0.001 Å
• b: 15.7338 ± 0.0012 Å
• c: 6.9701 ± 0.0005 Å
• α: 90°
• β: 99.54 ± 0.004°
• γ: 90°
• Cell volume: 1628.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0813
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes