Crystallography Open Database

Information card for entry 1516123

Preview

Coordinates	1516123.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 F3 N O2
Calculated formula	C21 H20 F3 N O2
SMILES	c1(c(OCCCC)c2c([nH]c1=O)ccc(c2)C)c1ccc(cc1)C(F)(F)F
Title of publication	Cu(i)-catalyzed chemical fixation of CO2 with 2-alkynylaniline into 4-hydroxyquinolin-2(1H)-one
Authors of publication	Guo, Chun-Xiao; Zhang, Wen-Zhen; Liu, Si; Lu, Xiao-Bing
Journal of publication	Catalysis Science & Technology
Year of publication	2014
Journal volume	4
Journal issue	6
Pages of publication	1570
a	6.186 ± 0.0005 Å
b	9.6029 ± 0.0009 Å
c	16.4251 ± 0.0011 Å
α	77.495 ± 0.006°
β	80.955 ± 0.006°
γ	87.557 ± 0.007°
Cell volume	940.68 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1723
Residual factor for significantly intense reflections	0.0993
Weighted residual factors for significantly intense reflections	0.2961
Weighted residual factors for all reflections included in the refinement	0.3474
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516123.cif
113846	2014-05-16	cif/ Adding structures of 1516123, 1516124 via cif-deposit CGI script.	1516123.cif