Information card for entry 4024062

Structure parameters

• Formula: C14 H9 F9 N2 O
• Calculated formula: C14 H9 F9 N2 O
• SMILES: Fc1nc(c(c2onc(c2)C)c(c1C(F)(F)F)C(F)(F)C(F)(F)F)CC
• 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: 10.563 ± 0.004 Å
• b: 9.543 ± 0.004 Å
• c: 15.602 ± 0.006 Å
• α: 90°
• β: 106.986 ± 0.006°
• γ: 90°
• Cell volume: 1504.2 ± 1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1315
• Residual factor for significantly intense reflections: 0.1017
• Weighted residual factors for significantly intense reflections: 0.2729
• Weighted residual factors for all reflections included in the refinement: 0.3046
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No