Information card for entry 4514188

Structure parameters

• Formula: C18 H20 N2 O2
• Calculated formula: C18 H20 N2 O2
• SMILES: C1(=O)Nc2c(C(=O)N1C13CC4CC(CC(C1)C4)C3)cccc2
• Title of publication: Combining Isocyanides with Carbon Dioxide in Palladium-Catalyzed Heterocycle Synthesis: N3-Substituted Quinazoline-2,4(1H,3H)-diones via a Three-Component Reaction
• Authors of publication: Mampuys, Pieter; Neumann, Helfried; Sergeyev, Sergey; Orru, Romano V. A.; Jiao, Haijun; Spannenberg, Anke; Maes, Bert U. W.; Beller, Matthias
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 5549
• a: 6.3768 ± 0.0006 Å
• b: 10.567 ± 0.0009 Å
• c: 11.5596 ± 0.001 Å
• α: 108.484 ± 0.003°
• β: 92.159 ± 0.003°
• γ: 106.084 ± 0.003°
• Cell volume: 703.06 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No