Information card for entry 2016936

Structure parameters

• Chemical name: 2-Amino-4-chloro-5-formyl-6-[methyl(2-methylphenyl)amino]pyrimidine
• Formula: C13 H13 Cl N4 O
• Calculated formula: C13 H13 Cl N4 O
• SMILES: Clc1nc(nc(N(c2c(cccc2)C)C)c1C=O)N
• Title of publication: 2-Amino-4-chloro-5-formyl-6-[methyl(2-methylphenyl)amino]pyrimidine and 2-amino-4-chloro-5-formyl-6-[(2-methoxyphenyl)methylamino]pyrimidine are isostructural and form hydrogen-bonded sheets of <i>R</i>~2~^2^(8) and <i>R</i>~6~^6^(32) rings
• Authors of publication: Trilleras, Jorge; Quiroga, Jairo; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o11 - o14
• a: 11.1502 ± 0.0008 Å
• b: 8.7271 ± 0.0008 Å
• c: 13.7129 ± 0.0013 Å
• α: 90°
• β: 105.676 ± 0.007°
• γ: 90°
• Cell volume: 1284.8 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes