Information card for entry 7132999

Structure parameters

• Formula: C15 H14 F5 N3
• Calculated formula: C15 H14 F5 N3
• SMILES: Fc1c(c2cnc(NC(CC)CC)nc2)c(F)c(F)c(F)c1F
• Title of publication: Substrate-controlled divergent remote C-H and N-H polyfluoroarylation of 2-aminopyrimidines with polyfluoroarenes <i>via</i> Pd(II)/Pd(0) catalysis.
• Authors of publication: Das, Animesh; Maji, Biplab
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 43
• Pages of publication: 5630 - 5633
• a: 12.4951 ± 0.0003 Å
• b: 7.6806 ± 0.0002 Å
• c: 16.1712 ± 0.0005 Å
• α: 90°
• β: 108.511 ± 0.003°
• γ: 90°
• Cell volume: 1471.65 ± 0.07 ų
• Cell temperature: 100.4 ± 0.9 K
• Ambient diffraction temperature: 100.4 ± 0.9 K
• Number of distinct elements: 4
• 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: 0.0504
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No