Information card for entry 1553780

Structure parameters

• Formula: C19 H11 Cl F3 N O
• Calculated formula: C19 H11 Cl F3 N O
• SMILES: Clc1cc2nc3c(cc2cc1)C(O/C3=C\c1ccccc1)C(F)(F)F
• Title of publication: TBAB-catalyzed cascade reactions: facile synthesis of 1-trifluoromethyl-3-alkylidene-1,3-dihydrofuro[3,4-b]quinolines via 5-exo-dig cyclization of o-arylalkynylquinoline aldehydes
• Authors of publication: Mishra, Kalpana; Singh, Jay Bahadur; Gupta, Tanu; Singh, Radhey M.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 10
• Pages of publication: 1926
• a: 17.5265 ± 0.0008 Å
• b: 18.9585 ± 0.0009 Å
• c: 11.1154 ± 0.0005 Å
• α: 90°
• β: 120.995 ± 0.002°
• γ: 90°
• Cell volume: 3166 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No