Information card for entry 4036711

Structure parameters

• Formula: C22 H16 Cl N O
• Calculated formula: C22 H16 Cl N O
• SMILES: Clc1ccc(cc1)c1c(c2ccccc2n(c1=O)C)c1ccccc1
• Title of publication: Metal-Free Synthesis of 3-Arylquinolin-2-ones from Acrylic Amides via a Highly Regioselective 1,2-Aryl Migration: An Experimental and Computational Study.
• Authors of publication: Liu, Le; Zhang, Tonghuan; Yang, Yun-Fang; Zhang-Negrerie, Daisy; Zhang, Xinhao; Du, Yunfei; Wu, Yun-Dong; Zhao, Kang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 10
• Pages of publication: 4058 - 4065
• a: 9.594 ± 0.007 Å
• b: 9.699 ± 0.007 Å
• c: 11.132 ± 0.006 Å
• α: 67.85 ± 0.05°
• β: 65.73 ± 0.04°
• γ: 70.29 ± 0.05°
• Cell volume: 854 ± 1.1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No