Crystallography Open Database

Information card for entry 7229463

Preview

Coordinates	7229463.cif
Original paper (by DOI)	HTML

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 Å³
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 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.	7229463.cif