Information card for entry 4028598

Structure parameters

• Formula: C15 H10 F N O
• Calculated formula: C15 H10 F N O
• SMILES: Fc1ccc(c2[nH]c3ccccc3c(=O)c2)cc1
• Title of publication: Gold-Catalyzed Cyclization of 3-(2'-Azidoaryl)-1-arylpropargyl Carbonates or 3-Aryl-1-(2'-azidoaryl)propargyl Carbonates to Produce Quinolines
• Authors of publication: Shugao Zhu; Luling Wu; Xian Huang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 9120 - 9126
• a: 11.74 ± 0.0005 Å
• b: 7.1758 ± 0.0003 Å
• c: 13.2748 ± 0.0007 Å
• α: 90°
• β: 92.215 ± 0.004°
• γ: 90°
• Cell volume: 1117.49 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No