Information card for entry 4031320

Structure parameters

• Common name: SKL-20150302
• Formula: C22 H21 N O4
• Calculated formula: C22 H21 N O4
• SMILES: c12ccccc1C(=C\C(=O)OCC)\NC(=C\C(=O)OCC)/c1c2cccc1
• Title of publication: Tandem Blaise/Palladium-Catalyzed Ullmann Coupling for the One-Pot Synthesis of Enamino Ester-Functionalized Biaryls from Nitriles.
• Authors of publication: Xuan, Zi; Kim, Ju Hyun; Lee, Sang-Gi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 15
• Pages of publication: 7824 - 7829
• a: 14.4913 ± 0.0004 Å
• b: 8.9886 ± 0.0002 Å
• c: 15.3931 ± 0.0004 Å
• α: 90°
• β: 107.536 ± 0.0012°
• γ: 90°
• Cell volume: 1911.87 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No