Crystallography Open Database

Information card for entry 1543703

Preview

Coordinates	1543703.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 N2 O2
Calculated formula	C20 H14 N2 O2
SMILES	O=n1ccccc1n1c(cc2ccccc2c1=O)c1ccccc1
Title of publication	Cobalt(II)-Catalyzed Decarboxylative C-H Activation/Annulation Cascades: Regioselective Access to Isoquinolones and Isoindolinones.
Authors of publication	Hao, Xin-Qi; Du, Cong; Zhu, Xinju; Li, Peng-Xiang; Zhang, Jia-Heng; Niu, Jun-Long; Song, Mao-Ping
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	15
Pages of publication	3610 - 3613
a	14.1952 ± 0.0006 Å
b	10.5165 ± 0.0004 Å
c	22.0684 ± 0.0009 Å
α	90°
β	108.529 ± 0.001°
γ	90°
Cell volume	3123.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.062
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1543703.cif
187952	2016-11-06	cif/ Updating files of 1543703 Original log message: Adding full bibliography for 1543703.cif.	1543703.cif
184560	2016-07-21	cif/ Adding structures of 1543703 via cif-deposit CGI script.	1543703.cif