Information card for entry 7159403

Structure parameters

• Formula: C20 H12 Br F N2
• Calculated formula: C20 H12 Br F N2
• SMILES: Brc1cc2nc(nc(c2c(F)c1)c1ccccc1)c1ccccc1
• Title of publication: <i>ortho</i>-Lithiation driven one-pot synthesis of quinazolines <i>via</i> [2 + 2 + 2] cascade annulation of halofluorobenzenes with nitriles.
• Authors of publication: Hsueh, Jen-Chun; Szu, Fu-En; Yu, Yin-Yin; Leung, Man-Kit
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 25
• Pages of publication: 5297 - 5304
• a: 4.1687 ± 0.0002 Å
• b: 12.4116 ± 0.0007 Å
• c: 15.8272 ± 0.0009 Å
• α: 68.5349 ± 0.0018°
• β: 85.512 ± 0.002°
• γ: 81.5452 ± 0.0019°
• Cell volume: 753.56 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No