Information card for entry 1554490

Structure parameters

• Formula: C16 H12 F N5 O2
• Calculated formula: C16 H12 F N5 O2
• SMILES: Fc1cnc(nc1c1cnccc1)Nc1c(ccc(N(=O)=O)c1)C
• Title of publication: Silver-promoted selective fluorination of 2-aminopyrimidines: synthesis of 5-fluoro-2-aminopyrimidine derivatives
• Authors of publication: Zhao, Mingzhu; Cai, Juewang; Zhao, Xiaoming
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 426
• a: 8.4745 ± 0.0007 Å
• b: 13.483 ± 0.0013 Å
• c: 12.5515 ± 0.0012 Å
• α: 90°
• β: 96.566 ± 0.003°
• γ: 90°
• Cell volume: 1424.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0581
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No