Information card for entry 4126802

Structure parameters

• Formula: C21.5 H26 Cl N3 O3
• Calculated formula: C21.5 H26 Cl N3 O3
• SMILES: ClCCl.O=C1N(NC(=O)N1C)[C@H]1C=C[C@H](c2ccccc12)[C@@H]1C(=O)CCCCCC1.O=C1N(NC(=O)N1C)[C@@H]1C=C[C@@H](c2ccccc12)[C@H]1C(=O)CCCCCC1
• 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: 23.3397 ± 0.0005 Å
• b: 10.484 ± 0.0002 Å
• c: 17.3377 ± 0.0004 Å
• α: 90°
• β: 110.173 ± 0.001°
• γ: 90°
• Cell volume: 3982.17 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0671
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No