Information card for entry 2238900

Structure parameters

• Chemical name: <i>N</i>-(4-Methoxyphenyl)-6-methyl-2-phenyl-5-{[4-(trifluoromethyl)anilino]methyl}pyrimidin-4-amine
• Formula: C26 H23 F3 N4 O
• Calculated formula: C26 H23 F3 N4 O
• SMILES: COc1ccc(cc1)Nc1nc(nc(c1CNc1ccc(cc1)C(F)(F)F)C)c1ccccc1
• Title of publication: <i>N</i>-(4-Methoxyphenyl)-6-methyl-2-phenyl-5-{[4-(trifluoromethyl)anilino]methyl}pyrimidin-4-amine
• Authors of publication: Cieplik, Jerzy; Pluta, Janusz; Bryndal, Iwona; Lis, Tadeusz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1831 - o1832
• a: 8.724 ± 0.003 Å
• b: 15.141 ± 0.006 Å
• c: 17.844 ± 0.007 Å
• α: 93.89 ± 0.03°
• β: 99.19 ± 0.03°
• γ: 103.26 ± 0.03°
• Cell volume: 2251.3 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No