Crystallography Open Database

Information card for entry 4036712

Preview

Coordinates	4036712.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 Cl N O
Calculated formula	C22 H18 Cl N O
SMILES	Clc1ccc(cc1)/C(=C/C(=O)N(C)c1ccccc1)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	14.855 ± 0.008 Å
b	14.726 ± 0.008 Å
c	16.022 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	3505 ± 3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0565
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.1126
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
235117 (current)	2019-11-23	cif/ Adding structures of 4036712 via cif-deposit CGI script.	4036712.cif