Information card for entry 4024063

Structure parameters

• Formula: C12 H10 F4 N2 O
• Calculated formula: C12 H9 F4 N2 O
• SMILES: FC(F)(F)c1c2[nH]c(cc(=O)c2c(nc1F)CC)C
• Title of publication: Novel Synthesis of 7-Fluoro-8-(trifluoromethyl)-1H-1,6-naphthyridin-4-one Derivatives: Intermolecular Cyclization of an N-Silyl-1-azaallyl Anion with Perfluoroalkene and Subsequent Intramolecular Skeletal Transformation of the Resulting Pentasubstituted Pyridines
• Authors of publication: Hiroyuki Suzuki; Norio Sakai; Ryohei Iwahara; Takayuki Fujiwaka; Mitsunobu Satoh; Akikazu Kakehi; Takeo Konakahara
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 5878 - 5881
• a: 5.1074 ± 0.0014 Å
• b: 17.39 ± 0.005 Å
• c: 12.98 ± 0.003 Å
• α: 90°
• β: 100.79 ± 0.005°
• γ: 90°
• Cell volume: 1132.5 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0727
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No