Crystallography Open Database

Information card for entry 1554832

Preview

Coordinates	1554832.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-(dimethylamino)-1-((isopropylimino)(phenyl)methyl)pyridin- 1-ium trifluoromethanesulfonate
Formula	C18 H22 F3 N3 O3 S
Calculated formula	C18 H22 F3 N3 O3 S
SMILES	C(=N\C(C)C)(c1ccccc1)/[n+]1ccc(cc1)N(C)C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Base-stabilized nitrilium ions as convenient imine synthons.
Authors of publication	van Dijk, Tom; Bakker, Martijn S.; Holtrop, Flip; Nieger, Martin; Slootweg, J. Chris; Lammertsma, Koop
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	6
Pages of publication	1461 - 1464
a	8.4815 ± 0.0002 Å
b	11.074 ± 0.0003 Å
c	21.3223 ± 0.0006 Å
α	90°
β	93.426 ± 0.001°
γ	90°
Cell volume	1999.1 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
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	0.0388
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0881
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
238143 (current)	2019-11-24	cif/ Adding structures of 1554830, 1554831, 1554832, 1554833, 1554834, 1554835 via cif-deposit CGI script.	1554832.cif