Information card for entry 4126798

Structure parameters

• Formula: C22 H21 N3 O4
• Calculated formula: C22 H21 N3 O4
• SMILES: O=C1NN([C@H]2c3ccccc3[C@H](C=C2)CC(=O)c2ccc(OC)cc2)C(=O)N1C.O=C1NN([C@@H]2c3ccccc3[C@@H](C=C2)CC(=O)c2ccc(OC)cc2)C(=O)N1C
• 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: 12.859 ± 0.0004 Å
• b: 10.0892 ± 0.0003 Å
• c: 15.2092 ± 0.0004 Å
• α: 90°
• β: 102.156 ± 0.0009°
• γ: 90°
• Cell volume: 1928.95 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.02 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: 0.0391
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No