Information card for entry 4031319

Structure parameters

• Common name: ye218
• Formula: C22 H24 N2 O4.4
• Calculated formula: C22 H24 N2 O4.5
• SMILES: c1(c(cccc1)c1ccccc1/C(=C/C(=O)OCC)N)/C(=C/C(=O)OCC)N.O
• 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: 15.8651 ± 0.0005 Å
• b: 15.8651 ± 0.0005 Å
• c: 15.0224 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3274.58 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.1913
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1744
• Weighted residual factors for all reflections included in the refinement: 0.2404
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No