Information card for entry 7159407

Structure parameters

• Formula: C47 H28 F3 N5
• Calculated formula: C47 H28 F3 N5
• SMILES: Fc1c2c(N3C(N=C2c2ccccc2)(c2ccccc2)c2c(N=C3c3ccccc3)cc(F)cc2F)cc2nc(nc(c12)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: 16.0104 ± 0.0004 Å
• b: 11.8607 ± 0.0003 Å
• c: 18.9342 ± 0.0005 Å
• α: 90°
• β: 102.641 ± 0.0009°
• γ: 90°
• Cell volume: 3508.35 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0428
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No