Crystallography Open Database

Information card for entry 4030726

Preview

Coordinates	4030726.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 N O2
Calculated formula	C16 H13 N O2
SMILES	O(n1c2c(cccc2)cc(c1=O)c1ccccc1)C
Title of publication	Synthesis of Quinolinones with Palladium-Catalyzed Oxidative Annulation between Acrylamides and Arynes.
Authors of publication	Wang, Weiguo; Peng, Xianglong; Qin, Xiaoyu; Zhao, Xiangyun; Ma, Chen; Tung, Chen-Ho; Xu, Zhenghu
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	5
Pages of publication	2835 - 2841
a	8.3004 ± 0.0004 Å
b	21.1079 ± 0.0009 Å
c	14.7263 ± 0.0006 Å
α	90°
β	90.917 ± 0.003°
γ	90°
Cell volume	2579.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1285
Residual factor for significantly intense reflections	0.0976
Weighted residual factors for significantly intense reflections	0.2486
Weighted residual factors for all reflections included in the refinement	0.2936
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178486 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/07.	4030726.cif
134842	2015-04-04	cif/ Updating files of 4030726 Original log message: Adding full bibliography for 4030726.cif.	4030726.cif
132511	2015-02-27	cif/ Adding structures of 4030726 via cif-deposit CGI script.	4030726.cif