Information card for entry 2016282

Structure parameters

• Chemical name: 2-amino-4-(indolin-1-yl)-6-methoxypyrimidine-5-carbaldehyde
• Formula: C14 H14 N4 O2
• Calculated formula: C14 H14 N4 O2
• SMILES: n1c(N)nc(OC)c(C=O)c1N1CCc2ccccc12
• 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: 8.2846 ± 0.0004 Å
• b: 11.271 ± 0.0004 Å
• c: 15.0024 ± 0.0007 Å
• α: 108.983 ± 0.004°
• β: 95.403 ± 0.004°
• γ: 101.908 ± 0.003°
• Cell volume: 1276.33 ± 0.11 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: 0.1012
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1641
• 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