Information card for entry 4514189

Structure parameters

• Formula: C16 H22 N2 O2
• Calculated formula: C16 H22 N2 O2
• SMILES: C1(=O)Nc2c(C(=O)N1C(CC(C)(C)C)(C)C)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: 10.3381 ± 0.0003 Å
• b: 12.1298 ± 0.0003 Å
• c: 12.7543 ± 0.0003 Å
• α: 98.7084 ± 0.0007°
• β: 97.6979 ± 0.0007°
• γ: 101.969 ± 0.0007°
• Cell volume: 1523.79 ± 0.07 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: 0.0485
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No