Information card for entry 2021841

Structure parameters

• Chemical name: 4-(Pyridin-2-yl)pyrimidin-2-amine
• Formula: C9 H8 N4
• Calculated formula: C9 H8 N4
• SMILES: n1c(nc(cc1)c1ncccc1)N
• Title of publication: Synthesis, spectroscopic (FT‒IR and UV‒Vis), crystallographic and theoretical studies, and amolecular docking simulation of an imatinib-like template
• Authors of publication: Moreno-Fuquen, Rodolfo; Arango-Daraviña, Kevin; Garcia, Esteban; Tenorio, Juan-C.; Ellena, Javier
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 12
• a: 11.4608 ± 0.0015 Å
• b: 5.3791 ± 0.0009 Å
• c: 26.74 ± 0.004 Å
• α: 90°
• β: 91.457 ± 0.012°
• γ: 90°
• Cell volume: 1648 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes