Information card for entry 7157504

Structure parameters

• Formula: C16 H13 Cl N2 O
• Calculated formula: C16 H13 Cl N2 O
• SMILES: c1cccc2c1nc(c1ccccc1)n(c2=O)CCCl
• Title of publication: Base-promoted Lewis acid catalyzed synthesis of quinazoline derivatives.
• Authors of publication: Hu, Fang-Peng; Cui, Xin-Feng; Lu, Guo-Qiang; Huang, Guo-Sheng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 23
• Pages of publication: 4376 - 4380
• a: 8.947 ± 0.0018 Å
• b: 16.934 ± 0.003 Å
• c: 18.608 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2819.3 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0881
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1758
• Weighted residual factors for all reflections included in the refinement: 0.2017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No