Information card for entry 7156513

Structure parameters

• Chemical name: 2,2,2-trifluoro-1-[1-phenyl-3-(2-phenylethynyl)-3-(trifluoromethyl)-3H,4aH-[1,3]oxazino[3,2-<i>a</i>]quinolin-2-yl]-1-ethanone
• Formula: C29 H17 F6 N O2
• Calculated formula: C29 H17 F6 N O2
• Title of publication: Catalyst-free 1 : 2 annulation of quinolines with trifluoroacetylacetylenes: an access to functionalized oxazinoquinolines.
• Authors of publication: Belyaeva, K. V.; Nikitina, L. P.; Afonin, A. V.; Vashchenko, A. V.; Muzalevskiy, V. M.; Nenajdenko, V. G.; Trofimov, B. A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 43
• Pages of publication: 8038 - 8041
• a: 9.2784 ± 0.0004 Å
• b: 14.1722 ± 0.0006 Å
• c: 9.8379 ± 0.0004 Å
• α: 90°
• β: 114.077 ± 0.001°
• γ: 90°
• Cell volume: 1181.09 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No