Crystallography Open Database

Information card for entry 4031024

Preview

Coordinates	4031024.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17 N O3
Calculated formula	C20 H17 N O3
SMILES	Cc1cc2c(cc1)nc(cc2C(=O)OCC)C(=O)c1ccccc1
Title of publication	Coproduct Promoted Povarov Reaction: Synthesis of Substituted Quinolines from Methyl Ketones, Arylamines, and α-Ketoesters.
Authors of publication	Gao, Qinghe; Liu, Shan; Wu, Xia; Zhang, Jingjing; Wu, Anxin
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	11
Pages of publication	5984 - 5991
a	24.205 ± 0.016 Å
b	10.18 ± 0.006 Å
c	14.216 ± 0.008 Å
α	90°
β	107.461 ± 0.014°
γ	90°
Cell volume	3342 ± 4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1621
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for significantly intense reflections	0.1736
Weighted residual factors for all reflections included in the refinement	0.2292
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4031024.cif
140172	2015-07-05	cif/ Updating files of 4031024 Original log message: Adding full bibliography for 4031024.cif.	4031024.cif
137287	2015-05-24	cif/ Adding structures of 4031024 via cif-deposit CGI script.	4031024.cif