Information card for entry 7225503

Structure parameters

• Formula: C21 H11 F3 N2 O6
• Calculated formula: C21 H11 F3 N2 O6
• SMILES: O=C1Oc2c(c3cc(c(C(=O)c4cc(N(=O)=O)ccc4O)c(c13)N)C(F)(F)F)cccc2
• 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: 13.8312 ± 0.0006 Å
• b: 6.5653 ± 0.0002 Å
• c: 20.2552 ± 0.0009 Å
• α: 90°
• β: 96.187 ± 0.004°
• γ: 90°
• Cell volume: 1828.58 ± 0.13 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.085
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No