Information card for entry 7229466

Structure parameters

• Common name: (E)-4-(3-fluorobenzylidene)-3,4-dihydro-2H-pyrrol-1-ium 2,2,2-trifluoroacetate
• Chemical name: (E)-4-(3-fluorobenzylidene)-3,4-dihydro-2H-pyrrol-1-ium 2,2,2-trifluoroacetate
• Formula: C13 H11 F4 N O2
• Calculated formula: C13 H11 F4 N O2
• SMILES: Fc1cc(/C=C2/C=[NH+]CC2)ccc1.O=C(C(F)(F)F)[O-]
• Title of publication: Tandem intramolecular cyclisation/1,3-aryl shift in N-(4,4-diethoxybutyl)-1-arylmethanimines (Kazan reaction): synthesis of 3-benzylidene-1-pyrrolines
• Authors of publication: Smolobochkin, A. V.; Gazizov, A. S.; Melyashova, A. S.; Voronina, J. K.; Strelnik, A. G.; Vatsadze, S. Z.; Burilov, A. R.; Pudovik, M. A.; Fedorova, O. A.; Sinyashin, O. G.
• Journal of publication: RSC Advances
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 80
• Pages of publication: 50955
• a: 23.9 ± 0.04 Å
• b: 5.288 ± 0.009 Å
• c: 10.524 ± 0.019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1330 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1116
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1684
• Weighted residual factors for all reflections included in the refinement: 0.2017
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No