Information card for entry 4035973

Structure parameters

• Chemical name: 4-amino-2-phenyl-5-fluoroquinazoline
• Formula: C14 H10 F N3
• Calculated formula: C14 H10 F N3
• SMILES: Fc1c2c(nc(nc2ccc1)c1ccccc1)N
• Title of publication: Radical Anions of Aromatic Carbonitriles as Reagents for Arylation of Fluorinated Benzonitriles.
• Authors of publication: Peshkov, Roman Yu; Wang, Chunyan; Panteleeva, Elena V.; Rybalova, Tatyana V.; Tretyakov, Evgeny V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 2
• Pages of publication: 963 - 972
• a: 3.8638 ± 0.0003 Å
• b: 12.3396 ± 0.0009 Å
• c: 23.9712 ± 0.0019 Å
• α: 90°
• β: 90.007 ± 0.004°
• γ: 90°
• Cell volume: 1142.89 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No