Crystallography Open Database

Information card for entry 1514715

Preview

Coordinates	1514715.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 N O2 S
Calculated formula	C16 H12 N O2 S
SMILES	s1c(cc2c1cccc2)c1ncc(cc1)C(=O)OCC
Title of publication	Pd-catalyzed oxidative C‒H/C‒H cross-coupling of pyridines with heteroarenes
Authors of publication	Liu, Bo; Huang, Yumin; Lan, Jingbo; Song, Feijie; You, Jingsong
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	5
Pages of publication	2163
a	6.0479 ± 0.0004 Å
b	8.1021 ± 0.0005 Å
c	14.5564 ± 0.001 Å
α	81.543 ± 0.006°
β	83.748 ± 0.005°
γ	72.375 ± 0.006°
Cell volume	670.83 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1016
Residual factor for significantly intense reflections	0.0796
Weighted residual factors for significantly intense reflections	0.2035
Weighted residual factors for all reflections included in the refinement	0.2322
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
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.	1514715.cif
110233	2014-04-18	cif/ Adding structures of 1514711, 1514712, 1514713, 1514714, 1514715 via cif-deposit CGI script.	1514715.cif