Information card for entry 4513799

Structure parameters

• Formula: C22 H13 N O2
• Calculated formula: C22 H13 N O2
• SMILES: O1c(=O)c2c3ccccc3nc(c2c2ccccc12)c1ccccc1
• Title of publication: Dual-Functionalization of Alkynes via Copper-Catalyzed Carbene/Alkyne Metathesis: A Direct Access to the 4-Carboxyl Quinolines
• Authors of publication: Yao, Ruwei; Rong, Guangwei; Yan, Bin; Qiu, Lihua; Xu, Xinfang
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 1024
• a: 6.1061 ± 0.0005 Å
• b: 22.232 ± 0.002 Å
• c: 11.7017 ± 0.0012 Å
• α: 90°
• β: 95.582 ± 0.008°
• γ: 90°
• Cell volume: 1581 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• 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: 0.129
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No