Information card for entry 2022461

Structure parameters

• Common name: <i>N</i>-(2-Methyl-5-nitrophenyl)-4-(pyridin-2-yl)pyrimidin-2-amine
• Formula: C16 H13 N5 O2
• Calculated formula: C16 H13 N5 O2
• Title of publication: Synthesis, spectroscopic characterization, structural studies, thermal analysis and molecular docking of <i>N</i>-(2-methyl-5-nitrophenyl)-4-(pyridin-2-yl)pyrimidin-2-amine, a precursor for drug design against chronic myeloid leukemia
• Authors of publication: Moreno-Fuquen, Rodolfo; Arango-Daraviña, Kevin; Kennedy, Alan R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 10
• a: 8.0616 ± 0.0005 Å
• b: 17.8873 ± 0.0008 Å
• c: 9.5504 ± 0.0004 Å
• α: 90°
• β: 95.49 ± 0.004°
• γ: 90°
• Cell volume: 1370.85 ± 0.12 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• 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: 0.0494
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes