Information card for entry 4101637

Structure parameters

• Formula: C15 H13 N O2
• Calculated formula: C15 H13 N O2
• SMILES: N(C(=O)C(=O)c1ccccc1)c1ccc(cc1)C
• Title of publication: Dioxygen activation under ambient conditions: Cu-catalyzed oxidative amidation-diketonization of terminal alkynes leading to alpha-ketoamides.
• Authors of publication: Zhang, Chun; Jiao, Ning
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Journal issue: 1
• Pages of publication: 28 - 29
• a: 6.6869 ± 0.0012 Å
• b: 13.862 ± 0.003 Å
• c: 13.166 ± 0.002 Å
• α: 90°
• β: 97.899 ± 0.004°
• γ: 90°
• Cell volume: 1208.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No