Crystallography Open Database

Information card for entry 4036711

Preview

Coordinates	4036711.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 Cl N O
Calculated formula	C22 H16 Cl N O
SMILES	Clc1ccc(cc1)c1c(c2ccccc2n(c1=O)C)c1ccccc1
Title of publication	Metal-Free Synthesis of 3-Arylquinolin-2-ones from Acrylic Amides via a Highly Regioselective 1,2-Aryl Migration: An Experimental and Computational Study.
Authors of publication	Liu, Le; Zhang, Tonghuan; Yang, Yun-Fang; Zhang-Negrerie, Daisy; Zhang, Xinhao; Du, Yunfei; Wu, Yun-Dong; Zhao, Kang
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	10
Pages of publication	4058 - 4065
a	9.594 ± 0.007 Å
b	9.699 ± 0.007 Å
c	11.132 ± 0.006 Å
α	67.85 ± 0.05°
β	65.73 ± 0.04°
γ	70.29 ± 0.05°
Cell volume	854 ± 1.1 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1473
Weighted residual factors for all reflections included in the refinement	0.1497
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
235115 (current)	2019-11-23	cif/ Adding structures of 4036711 via cif-deposit CGI script.	4036711.cif