Information card for entry 4030726

Structure parameters

• Formula: C16 H13 N O2
• Calculated formula: C16 H13 N O2
• SMILES: O(n1c2c(cccc2)cc(c1=O)c1ccccc1)C
• Title of publication: Synthesis of Quinolinones with Palladium-Catalyzed Oxidative Annulation between Acrylamides and Arynes.
• Authors of publication: Wang, Weiguo; Peng, Xianglong; Qin, Xiaoyu; Zhao, Xiangyun; Ma, Chen; Tung, Chen-Ho; Xu, Zhenghu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 5
• Pages of publication: 2835 - 2841
• a: 8.3004 ± 0.0004 Å
• b: 21.1079 ± 0.0009 Å
• c: 14.7263 ± 0.0006 Å
• α: 90°
• β: 90.917 ± 0.003°
• γ: 90°
• Cell volume: 2579.8 ± 0.2 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: 0.1285
• Residual factor for significantly intense reflections: 0.0976
• Weighted residual factors for significantly intense reflections: 0.2486
• Weighted residual factors for all reflections included in the refinement: 0.2936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No