Crystallography Open Database

Information card for entry 1518493

Preview

Coordinates	1518493.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TOG579B
Formula	C15 H10 Cl N O3
Calculated formula	C15 H10 Cl N O3
SMILES	N1(C(=O)c2ccccc2C1=O)c1c(OC)ccc(c1)Cl
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	8.5347 ± 0.0002 Å
b	14.9824 ± 0.0004 Å
c	10.2813 ± 0.0002 Å
α	90°
β	96.632 ± 0.0009°
γ	90°
Cell volume	1305.88 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0364
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.0793
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	1518493.cif
130822	2015-02-04	cif/ Updating files of 1518492, 1518493, 1518494 Original log message: Adding full bibliography for 1518492--1518494.cif.	1518493.cif
129271	2014-12-30	cif/ Adding structures of 1518492, 1518493, 1518494 via cif-deposit CGI script.	1518493.cif