Information card for entry 7225502

Structure parameters

• Formula: C29 H29 F3 N4 O8
• Calculated formula: C29 H29 F3 N4 O8
• 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: 17.6138 ± 0.0012 Å
• b: 12.2004 ± 0.0005 Å
• c: 14.8315 ± 0.0013 Å
• α: 90°
• β: 113.227 ± 0.009°
• γ: 90°
• Cell volume: 2928.9 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1625
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1832
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No