Information card for entry 2235003

Structure parameters

• Chemical name: 5-[(4-Ethoxyanilino)methyl]-<i>N</i>-(2-fluorophenyl)-6-methyl-2-phenylpyrimidin-4-amine
• Formula: C26 H25 F N4 O
• Calculated formula: C26 H25 F N4 O
• SMILES: CCOc1ccc(cc1)NCc1c(C)nc(nc1Nc1ccccc1F)c1ccccc1
• Title of publication: 5-[(4-Ethoxyanilino)methyl]-<i>N</i>-(2-fluorophenyl)-6-methyl-2-phenylpyrimidin-4-amine
• Authors of publication: Cieplik, Jerzy; Stolarczyk, Marcin; Bryndal, Iwona; Lis, Tadeusz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1729 - o1730
• a: 9.227 ± 0.004 Å
• b: 10.085 ± 0.004 Å
• c: 23.699 ± 0.009 Å
• α: 81.92 ± 0.04°
• β: 87.52 ± 0.04°
• γ: 85.9 ± 0.04°
• Cell volume: 2176.6 ± 1.5 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.1281
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes