Crystallography Open Database

Information card for entry 4509847

Preview

Coordinates	4509847.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 Cl F N2 O
Calculated formula	C19 H22 Cl F N2 O
SMILES	Clc1cc2c(nc3CC(CC(=O)c3c2NC(C)(C)C)(C)C)c(F)c1
Title of publication	Palladium-Catalyzed Cascade Reactions of Isocyanides with Enaminones: Synthesis of 4-Aminoquinoline Derivatives
Authors of publication	Gu, Zheng-Yang; Zhu, Tong-Hao; Cao, Jia-Jia; Xu, Xiao-Ping; Wang, Shun-Yi; Ji, Shun-Jun
Journal of publication	ACS Catalysis
Year of publication	2014
Journal volume	4
Journal issue	1
Pages of publication	49
a	9.508 ± 0.002 Å
b	9.679 ± 0.003 Å
c	10.314 ± 0.003 Å
α	82.54 ± 0.03°
β	74.65 ± 0.02°
γ	73.17 ± 0.02°
Cell volume	874.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1044
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1542
Weighted residual factors for all reflections included in the refinement	0.1904
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179634 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/98.	4509847.cif
104069	2014-03-10	cif/ Adding structures of 4509847 via cif-deposit CGI script.	4509847.cif