Information card for entry 7225504

Structure parameters

• Formula: C27 H24 Br2 F3 N3 O6
• Calculated formula: C27 H24 Br2 F3 N3 O6
• SMILES: Brc1cc(c(N(=O)=O)c(c1[O-])C(=O)CC(=C\c1c2c(oc(=O)c1C#N)cccc2)/C(F)(F)F)Br.C([NH+](CC)CC)C
• Title of publication: One-pot synthesis of functionalized benzo[c]coumarins and their precursors via the reaction of 2-(polyfluoroalkyl)chromones with 4-alkyl-3-cyanocoumarins
• Authors of publication: Sosnovskikh, Vyacheslav; Korotaev, Vladislav; Kutyashev, Igor; Barkov, Alexey; Safrygin, Alexander
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 18.0863 ± 0.0013 Å
• b: 12.0796 ± 0.0006 Å
• c: 14.2137 ± 0.0012 Å
• α: 90°
• β: 112.926 ± 0.01°
• γ: 90°
• Cell volume: 2860 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1054
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No