Information card for entry 4120541

Structure parameters

• Common name: ba4
• Formula: C19 H19 Cu N3 O3
• Calculated formula: C19 H19 Cu N3 O3
• SMILES: [Cu]12(Oc3c(cccc3)C=[N]2CC[N]1(C)C)N1C(=O)c2c(cccc2)C1=O
• Title of publication: Copper-catalyzed intermolecular amidation and imidation of unactivated alkanes.
• Authors of publication: Tran, Ba L.; Li, Bijie; Driess, Matthias; Hartwig, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 6
• Pages of publication: 2555 - 2563
• a: 9.3032 ± 0.0003 Å
• b: 12.789 ± 0.0004 Å
• c: 14.7995 ± 0.0005 Å
• α: 90°
• β: 89.401 ± 0.003°
• γ: 90°
• Cell volume: 1760.73 ± 0.1 ų
• Cell temperature: 150.1 ± 0.2 K
• Ambient diffraction temperature: 150.1 ± 0.2 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: 0.0681
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No