Information card for entry 7121198

Structure parameters

• Formula: C28 H19 Br2 F3 N2 O2
• Calculated formula: C28 H19 Br2 F3 N2 O2
• SMILES: Brc1cnc2c(c1)cccc2.BrC1=Cc2c(N3C(=C[C@](O[C@H]13)(O)C(F)(F)F)c1ccccc1)cccc2.Brc1cnc2c(c1)cccc2.BrC1=Cc2c(N3C(=C[C@@](O[C@@H]13)(O)C(F)(F)F)c1ccccc1)cccc2
• 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: 10.054 ± 0.005 Å
• b: 15.229 ± 0.009 Å
• c: 17.101 ± 0.01 Å
• α: 90°
• β: 95.46 ± 0.02°
• γ: 90°
• Cell volume: 2606 ± 3 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• 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: 0.0852
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No