Information card for entry 4032124

Structure parameters

• Formula: C17 H14 F N3
• Calculated formula: C17 H14 F N3
• SMILES: Fc1c(nc(nc1Cc1ccccc1)N)c1ccccc1
• Title of publication: Ag-Assisted Fluorination of Unprotected 4,6-Disubstituted 2-Aminopyrimidines with Selectfluor.
• Authors of publication: Wang, Chenxi; Cai, Juewang; Zhang, Min; Zhao, Xiaoming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 2
• Pages of publication: 1260 - 1265
• a: 14.975 ± 0.006 Å
• b: 18.45 ± 0.008 Å
• c: 12.193 ± 0.005 Å
• α: 90°
• β: 121.277 ± 0.005°
• γ: 90°
• Cell volume: 2879 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1113
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 0.86
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No