Information card for entry 4037419

Structure parameters

• Formula: C18 H23 F N2 O
• Calculated formula: C18 H23 F N2 O
• SMILES: Fc1ccc(C2=CC(=O)N(C(C)(C)C)C\2=N\C(C)(C)C)cc1
• Title of publication: Palladium-Catalyzed Synthesis of 5-Iminopyrrolones through Isocyanide Double Insertion Reaction with Terminal Alkynes and Water.
• Authors of publication: He, Yan; Wang, Ying-Chun; Hu, Kun; Xu, Xiao-Ling; Wang, Heng-Shan; Pan, Ying-Ming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 23
• Pages of publication: 11813 - 11818
• a: 9.518 ± 0.003 Å
• b: 11.375 ± 0.004 Å
• c: 16.123 ± 0.005 Å
• α: 90°
• β: 91.368 ± 0.005°
• γ: 90°
• Cell volume: 1745.1 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• 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: 0.0844
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1695
• Weighted residual factors for all reflections included in the refinement: 0.1892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No