Information card for entry 4120388

Structure parameters

• Formula: C15 H19 N3 O4
• Calculated formula: C15 H19 N3 O4
• SMILES: O=C(c1ccc(N(=O)=O)cc1)N/C=C(C)\C(=O)NC(C)(C)C
• Title of publication: Ir(III)-Catalyzed Mild C-H Amidation of Arenes and Alkenes: An Efficient Usage of Acyl Azides as the Nitrogen Source
• Authors of publication: Jaeyune Ryu; Jaesung Kwak; Kwangmin Shin; Donggun Lee; Sukbok Chang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 12861 - 12868
• a: 15.5832 ± 0.0008 Å
• b: 15.5832 ± 0.0008 Å
• c: 15.5832 ± 0.0008 Å
• α: 113.28°
• β: 113.28°
• γ: 113.28°
• Cell volume: 2416.9 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :R
• Hall space group symbol: -P 3*
• Residual factor for all reflections: 0.0979
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No