Information card for entry 1555025

Structure parameters

• Formula: C26 H18 F3 N O2
• Calculated formula: C26 H18 F3 N O2
• SMILES: c1cccc2c1cc1C(=O)O[C@@H]([C@H](c1n2)c1ccc(cc1)C(F)(F)F)c1ccc(C)cc1.c1cccc2c1cc1C(=O)O[C@H]([C@@H](c1n2)c1ccc(cc1)C(F)(F)F)c1ccc(C)cc1
• Title of publication: One-pot synthesis of pyranoquinolin-1-ones via Rh(iii)-catalysed redox annulation of 3-carboxyquinolines and alkynes
• Authors of publication: Yang, Zhijia; Pi, Chao; Cui, Xiuling; Wu, Yangjie
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 16
• Pages of publication: 2897
• a: 6.4787 ± 0.0005 Å
• b: 10.7989 ± 0.0007 Å
• c: 16.2052 ± 0.0006 Å
• α: 79.201 ± 0.004°
• β: 85.566 ± 0.005°
• γ: 73.057 ± 0.007°
• Cell volume: 1065.03 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1246
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.2528
• Weighted residual factors for all reflections included in the refinement: 0.2922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No