Crystallography Open Database

Information card for entry 7229466

Preview

Coordinates	7229466.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
202514 (current)	2017-11-02	cif/ Adding structures of 7229463, 7229464, 7229465, 7229466 via cif-deposit CGI script.	7229466.cif