Crystallography Open Database

Information card for entry 7112124

Preview

Coordinates	7112124.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H13 Cl2 N O3
Calculated formula	C18 H13 Cl2 N O3
SMILES	Clc1cc(Cl)cc(c2c(C(=O)OCC)nc(c3ccccc3)o2)c1
Title of publication	Regioselective synthesis of oxazole derivatives via palladium-catalyzed and copper-mediated cascade oxidative cyclization
Authors of publication	Jia Zheng; Min Zhang; Liangbin Huang; Xiaohan Hu; Wanqing Wu; Huawen Huang; Huangfeng Jiang
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	3609
a	7.4219 ± 0.0015 Å
b	9.3714 ± 0.0019 Å
c	13.52 ± 0.003 Å
α	109.06 ± 0.03°
β	94.1 ± 0.03°
γ	108.6 ± 0.03°
Cell volume	826 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0421
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.115
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1.122
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
180235 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/21.	7112124.cif
105900	2014-03-14	cif/ Adding structures of 7112124 via cif-deposit CGI script.	7112124.cif