Information card for entry 2016281

Structure parameters

• Chemical name: 2-amino-4,6-bis[N-methyl-N-(4-methylphenyl)amino]pyrimidine-5-carbaldehyde
• Formula: C21 H23 N5 O
• Calculated formula: C21 H23 N5 O
• SMILES: O=Cc1c(nc(nc1N(c1ccc(cc1)C)C)N)N(c1ccc(cc1)C)C
• Title of publication: A three-dimensional hydrogen-bonded framework in 2-amino-4,6-bis[<i>N</i>-methyl-<i>N</i>-(4-methylphenyl)amino]pyrimidine-5-carbaldehyde and hydrogen-bonded sheets in 2-amino-4-(indolin-1-yl)-6-methoxypyrimidine-5-carbaldehyde
• Authors of publication: Low, John N.; Trilleras, Jorge; Cobo, Justo; Marchal, Antonio; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o681 - o684
• a: 8.6844 ± 0.0006 Å
• b: 10.7807 ± 0.0019 Å
• c: 10.8903 ± 0.001 Å
• α: 69.998 ± 0.014°
• β: 88.918 ± 0.007°
• γ: 76.822 ± 0.013°
• Cell volume: 930.9 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0956
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes