Information card for entry 4131530

Structure parameters

• Formula: C36 H29 N3 O3
• Calculated formula: C36 H29 N3 O3
• SMILES: O=C1N(C(=O)c2c1cccc2)C[C@@H](/C=C/c1ccccc1)[C@@H](Cc1ccccc1)C(=O)Nc1cccc2cccnc12.O=C1N(C(=O)c2c1cccc2)C[C@H](/C=C/c1ccccc1)[C@H](Cc1ccccc1)C(=O)Nc1cccc2cccnc12
• 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: 10.398 ± 0.0004 Å
• b: 18.5954 ± 0.0007 Å
• c: 15.0498 ± 0.0006 Å
• α: 90°
• β: 98.417 ± 0.002°
• γ: 90°
• Cell volume: 2878.61 ± 0.19 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No