Information card for entry 1554491

Structure parameters

• Formula: C10 H8 F N3
• Calculated formula: C9 H7 F N4
• SMILES: Fc1cnc(nc1c1cccnc1)N
• 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: 6.185 ± 0.002 Å
• b: 7.487 ± 0.002 Å
• c: 18.728 ± 0.006 Å
• α: 90°
• β: 96.138 ± 0.011°
• γ: 90°
• Cell volume: 862.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0746
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No