Information card for entry 4023296

Structure parameters

• Formula: C17 H11 F4 N O
• Calculated formula: C17 H11 F4 N O
• SMILES: Fc1c(c2c(nc1c1ccccc1)ccc(OC)c2)C(F)(F)F
• Title of publication: One-Pot Synthesis of 3-Fluoro-4-(trifluoromethyl)quinolines from Pentafluoropropen-2-ol and Their Molecular Modification
• Authors of publication: Tsuyoshi Hosokawa; Akemi Matsumura; Toshimasa Katagiri; Kenji Uneyama
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 1468 - 1474
• a: 7.4092 ± 0.0006 Å
• b: 18.552 ± 0.002 Å
• c: 10.841 ± 0.001 Å
• α: 90°
• β: 107.867 ± 0.008°
• γ: 90°
• Cell volume: 1418.3 ± 0.3 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No