Crystallography Open Database

Information card for entry 1518494

Preview

Coordinates	1518494.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 N2 O2 S
Calculated formula	C18 H20 N2 O2 S
SMILES	S(=O)(=O)(N(c1n(c2c(c1)cccc2C)C)C)c1ccc(cc1)C
Title of publication	N-aminopyridinium salts as precursors for N-centered radicals - direct amidation of arenes and heteroarenes.
Authors of publication	Greulich, Tobias W.; Daniliuc, Constantin G.; Studer, Armido
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	2
Pages of publication	254 - 257
a	12.7796 ± 0.0003 Å
b	13.8018 ± 0.0004 Å
c	18.4448 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3253.32 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0317
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0711
Weighted residual factors for all reflections included in the refinement	0.0731
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518494.cif
130822	2015-02-04	cif/ Updating files of 1518492, 1518493, 1518494 Original log message: Adding full bibliography for 1518492--1518494.cif.	1518494.cif
129271	2014-12-30	cif/ Adding structures of 1518492, 1518493, 1518494 via cif-deposit CGI script.	1518494.cif