Crystallography Open Database

Information card for entry 7229464

Preview

Coordinates	7229464.cif
Original paper (by DOI)	HTML

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 Å³
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 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.	7229464.cif