Information card for entry 7152725

Structure parameters

• Formula: C13 H14 Br N O2
• Calculated formula: C13 H14 Br N O2
• SMILES: C1CCCCN1C(=O)C(=O)c1ccc(cc1)Br
• Title of publication: Copper-catalyzed aerobic oxidative synthesis of α-ketoamides from methyl ketones, amines and NIS at room temperature.
• Authors of publication: Zhang, Juan; Wei, Ying; Lin, Shaoxia; Liang, Fushun; Liu, Pengjun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 46
• Pages of publication: 9237 - 9242
• a: 18.235 ± 0.003 Å
• b: 8.195 ± 0.0009 Å
• c: 18.783 ± 0.003 Å
• α: 90°
• β: 111.007 ± 0.018°
• γ: 90°
• Cell volume: 2620.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1304
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No