Information card for entry 4126796

Structure parameters

• Formula: C23 H23 N3 O4
• Calculated formula: C23 H23 N3 O4
• SMILES: O=C1N(NC(=O)N1C)[C@H]1c2ccccc2[C@H](C=C1)[C@@H](C(=O)OCC)c1ccccc1.O=C1N(NC(=O)N1C)[C@@H]1c2ccccc2[C@@H](C=C1)[C@H](C(=O)OCC)c1ccccc1
• 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: 27.252 ± 0.0006 Å
• b: 9.6333 ± 0.0002 Å
• c: 16.9545 ± 0.0004 Å
• α: 90°
• β: 116.892 ± 0.001°
• γ: 90°
• Cell volume: 3969.68 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.15 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: 0.0445
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No