Information card for entry 4131529

Structure parameters

• Formula: C25 H23 N3 O3
• Calculated formula: C25 H23 N3 O3
• SMILES: O=C(Nc1cccc2cccnc12)CC(C=C(C)C)CN1C(=O)c2ccccc2C1=O
• Title of publication: Catalytic Intermolecular Carboamination of Unactivated Alkenes via Directed Aminopalladation.
• Authors of publication: Liu, Zhen; Wang, Yanyan; Wang, Zichen; Zeng, Tian; Liu, Peng; Engle, Keary M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 32
• Pages of publication: 11261 - 11270
• a: 21.3828 ± 0.0012 Å
• b: 4.883 ± 0.0003 Å
• c: 22.4473 ± 0.0013 Å
• α: 90°
• β: 115.924 ± 0.002°
• γ: 90°
• Cell volume: 2107.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0371
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No