Information card for entry 4126803

Structure parameters

• Formula: C18 H19 N3 O4
• Calculated formula: C18 H19 N3 O4
• SMILES: O=C1N(NC(=O)N1C)[C@H]1C=C[C@H](C=C1)CC(=O)c1ccc(OC)cc1
• Title of publication: Palladium-Catalyzed Dearomative syn-1,4-Carboamination.
• Authors of publication: Okumura, Mikiko; Shved, Alexander S.; Sarlah, David
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 22.004 ± 0.0009 Å
• b: 9.7666 ± 0.0004 Å
• c: 17.3783 ± 0.0007 Å
• α: 90°
• β: 116.729 ± 0.001°
• γ: 90°
• Cell volume: 3335.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No