Information card for entry 2016689

Structure parameters

• Chemical name: 2-Amino-4-chloro-6-[<i>N</i>-methyl-<i>N</i>-(4-methylphenyl)amino]pyrimidine
• Formula: C12 H13 Cl N4
• Calculated formula: C12 H13 Cl N4
• SMILES: Clc1nc(nc(N(c2ccc(cc2)C)C)c1)N
• Title of publication: 2-Amino-4-chloro-6-[<i>N</i>-methyl-<i>N</i>-(4-methylphenyl)amino]pyrimidine: formation <i>versus</i> fragmentation of hydrogen-bonded chains of edge-fused <i>R</i>~2~^2^(8) rings in 4,6-disubstituted 2-aminopyrimidines
• Authors of publication: Rodríguez, Ricaurte; Nogueras, Manuel; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o376 - o378
• a: 9.8184 ± 0.0005 Å
• b: 7.8683 ± 0.0007 Å
• c: 15.5719 ± 0.0016 Å
• α: 90°
• β: 100.309 ± 0.007°
• γ: 90°
• Cell volume: 1183.57 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes