Information card for entry 7121197

Structure parameters

• Chemical name: 1-phenyl-3-(trifluoromethyl)-3H,4aH-[1,3]oxazino[3,2-a]quinolin-3-ol
• Formula: C19 H14 F3 N O2
• Calculated formula: C19 H14 F3 N O2
• SMILES: FC(F)(F)[C@@]1(O[C@H]2N(c3c(cccc3)C=C2)C(=C1)c1ccccc1)O.FC(F)(F)[C@]1(O[C@@H]2N(c3c(cccc3)C=C2)C(=C1)c1ccccc1)O
• Title of publication: Metal-free stereoselective annulation of quinolines with trifluoroacetylacetylenes and water: an access to fluorinated oxazinoquinolines.
• Authors of publication: Trofimov, B. A.; Belyaeva, K. V.; Nikitina, L. P.; Afonin, A. V.; Vashchenko, A. V.; Muzalevskiy, V. M.; Nenajdenko, V. G.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 18
• Pages of publication: 2268 - 2271
• a: 19.9333 ± 0.0007 Å
• b: 9.8491 ± 0.0003 Å
• c: 16.6571 ± 0.0006 Å
• α: 90°
• β: 98.999 ± 0.001°
• γ: 90°
• Cell volume: 3229.95 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No