Information card for entry 7159404

Structure parameters

• Formula: C20 H12 Br F N2
• Calculated formula: C20 H12 Br F N2
• 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: 7.3882 ± 0.0002 Å
• b: 9.8687 ± 0.0003 Å
• c: 21.9346 ± 0.0006 Å
• α: 93.6965 ± 0.0006°
• β: 93.9425 ± 0.0006°
• γ: 101.977 ± 0.0006°
• Cell volume: 1555.69 ± 0.08 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: 0.0283
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No