Information card for entry 7225501

Structure parameters

• Formula: C30 H31 F3 N4 O8
• Calculated formula: C30 H31 F3 N4 O8
• SMILES: O1C(=O)c2c(c3cc(ccc13)C)cc(c(c2N)C(=O)c1c([O-])c(c(c(c1C)N(=O)=O)C)N(=O)=O)C(F)(F)F.[NH+](CC)(CC)CC
• 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: 11.5613 ± 0.0007 Å
• b: 12.0502 ± 0.0007 Å
• c: 13.5247 ± 0.0007 Å
• α: 116.093 ± 0.006°
• β: 98.2 ± 0.005°
• γ: 108.429 ± 0.005°
• Cell volume: 1515.1 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0915
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1617
• Weighted residual factors for all reflections included in the refinement: 0.1903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No