Information card for entry 1515967

Structure parameters

• Formula: C23 H23 N2 O3
• Calculated formula: C23 H23 N2 O3
• SMILES: c1ccccc1.CCOC(=O)N1C(C=Cc2c1ccc(c2)NC(=O)C)c1ccccc1.CCOC(=O)N1C(C=Cc2c1ccc(c2)NC(=O)C)c1ccccc1
• Title of publication: Transition metal-catalyzed cross coupling with N-acyliminium ions derived from quinolines and isoquinolines
• Authors of publication: Graham, Thomas J. A.; Shields, Jason D.; Doyle, Abigail G.
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 5
• Pages of publication: 980
• a: 12.0405 ± 0.0003 Å
• b: 17.1549 ± 0.0004 Å
• c: 10.0631 ± 0.0003 Å
• α: 90°
• β: 90.406 ± 0.001°
• γ: 90°
• Cell volume: 2078.52 ± 0.09 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 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: 0.058
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No