Information card for entry 2226385

Structure parameters

• Chemical name: 8-Methyl-2-[4-(trifluoromethyl)phenyl]-8<i>H</i>-pyrazolo[4,3-<i>e</i>][1,2,4]triazolo[1,5-<i>c</i>]pyrimidin-5-amine methanol disolvate
• Formula: C16 H18 F3 N7 O2
• Calculated formula: C16 H18 F3 N7 O2
• SMILES: OC.CO.FC(F)(F)c1ccc(c2nn3c(nc4nn(cc4c3n2)C)N)cc1
• Title of publication: 8-Methyl-2-[4-(trifluoromethyl)phenyl]-8<i>H</i>-pyrazolo[4,3-<i>e</i>][1,2,4]triazolo[1,5-<i>c</i>]pyrimidin-5-amine methanol disolvate
• Authors of publication: Dolzhenko, Anton V.; Tan, Geok Kheng; Dolzhenko, Anna V.; Koh, Lip Lin; Pastorin, Giorgia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1835 - o1836
• a: 4.6179 ± 0.0003 Å
• b: 17.1149 ± 0.001 Å
• c: 22.7627 ± 0.0013 Å
• α: 90°
• β: 94.323 ± 0.001°
• γ: 90°
• Cell volume: 1793.93 ± 0.19 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0617
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes