Information card for entry 7229464

Structure parameters

• Common name: (E)-4-(4-methoxybenzylidene)-3,4-dihydro-2H-pyrrol-1-ium 2,2,2-trifluoroacetate
• Chemical name: (E)-4-(4-methoxybenzylidene)-3,4-dihydro-2H-pyrrol-1-ium 2,2,2-trifluoroacetate
• Formula: C14 H14 F3 N O3
• Calculated formula: C14 H14 F3 N O3
• SMILES: C(/c1ccc(OC)cc1)=C1\C=[NH+]CC1.O=C([O-])C(F)(F)F
• 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: 7.961 ± 0.005 Å
• b: 10.047 ± 0.007 Å
• c: 10.047 ± 0.007 Å
• α: 115.086 ± 0.007°
• β: 106.138 ± 0.008°
• γ: 90.896 ± 0.008°
• Cell volume: 690.8 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0777
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1688
• Weighted residual factors for all reflections included in the refinement: 0.1884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.264
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No