Crystallography Open Database

Information card for entry 4028675

Preview

Coordinates	4028675.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H18 Br Cl N2
Calculated formula	C19 H18 Br Cl N2
SMILES	Brc1ccc(c2c(Cl)c3c(nc2NC(C)(C)C)cccc3)cc1
Title of publication	Palladium-Catalyzed Intermolecular Aerobic Oxidative Cyclization of 2-Ethynylanilines with Isocyanides: Regioselective Synthesis of 4-Halo-2-aminoquinolines
Authors of publication	Bifu Liu; Hanling Gao; Yue Yu; Wanqing Wu; Huanfeng Jiang
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	10319 - 10328
a	20.32 ± 0.003 Å
b	20.32 ± 0.003 Å
c	8.7899 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	3629.4 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.0726
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1456
Weighted residual factors for all reflections included in the refinement	0.159
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
178465 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/86.	4028675.cif
94874	2014-01-28	cif/ Adding structures of 4028675 via cif-deposit CGI script.	4028675.cif