Information card for entry 7229463

Structure parameters

• Common name: (E)-4-benzylidene-3,4-dihydro-2H-pyrrol-1-ium 2,2,2-trifluoroacetate
• Chemical name: (E)-4-benzylidene-3,4-dihydro-2H-pyrrol-1-ium 2,2,2-trifluoroacetate
• Formula: C13 H12 F3 N O2
• Calculated formula: C13 H12 F3 N O2
• 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: 13.578 ± 0.003 Å
• b: 10.2118 ± 0.0019 Å
• c: 9.1356 ± 0.0017 Å
• α: 90°
• β: 97.423 ± 0.004°
• γ: 90°
• Cell volume: 1256.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.123
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No