Information card for entry 1556151

Structure parameters

• Formula: C16 H13 N O
• Calculated formula: C16 H13 N O
• SMILES: O=c1n(c2ccccc2cc1c1ccccc1)C
• Title of publication: PhI(OCOCF3)2-mediated C-C bond formation concomitant with a 1,2-aryl shift in a metal-free synthesis of 3-arylquinolin-2-ones.
• Authors of publication: Liu, Le; Lu, Hang; Wang, Hong; Yang, Chao; Zhang, Xiang; Zhang-Negrerie, Daisy; Du, Yunfei; Zhao, Kang
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 12
• Pages of publication: 2906 - 2909
• a: 11.237 ± 0.002 Å
• b: 14.637 ± 0.003 Å
• c: 7.2453 ± 0.0014 Å
• α: 90°
• β: 99.56 ± 0.03°
• γ: 90°
• Cell volume: 1175.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0881
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No