Information card for entry 7105632

Structure parameters

• Formula: C15 H12 F3 N O3
• Calculated formula: C15 H12 F3 N O3
• SMILES: c1ccc(cc1)c1cc(c(C(F)(F)F)[nH]c1=O)C(=O)OCC
• Title of publication: First synthesis of 3-aryl-4-unsubstituted-6-CF(3)-pyridin-2-ones via aryl migration reaction in the presence of PhI(OAc)(2)/NaOH.
• Authors of publication: Yi, Hai; Song, Liping; Wang, Wei; Liu, Jianning; Zhu, Shizheng; Deng, Hongmei; Shao, Min
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 37
• Pages of publication: 6941 - 6943
• a: 12.602 ± 0.007 Å
• b: 7.454 ± 0.004 Å
• c: 15.219 ± 0.008 Å
• α: 90°
• β: 91.55 ± 0.006°
• γ: 90°
• Cell volume: 1429.1 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0589
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No