Information card for entry 1516121

Structure parameters

• Formula: C15 H11 N O3
• Calculated formula: C15 H11 N O3
• SMILES: O=C(C(=O)c1ccccc1)NC(=O)c1ccccc1
• Title of publication: I2-Catalyzed Oxidative Cross-Coupling of Methyl Ketones and Benzamidines Hydrochloride: A Facile Access to α-Ketoimides.
• Authors of publication: Wu, Xia; Gao, Qinghe; Liu, Shan; Wu, Anxin
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 2888 - 2891
• a: 5.502 ± 0.004 Å
• b: 21.052 ± 0.015 Å
• c: 21.138 ± 0.015 Å
• α: 88.513 ± 0.011°
• β: 82.982 ± 0.012°
• γ: 85.62 ± 0.012°
• Cell volume: 2423 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1953
• Residual factor for significantly intense reflections: 0.1586
• Weighted residual factors for significantly intense reflections: 0.4124
• Weighted residual factors for all reflections included in the refinement: 0.4504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.623
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No