Crystallography Open Database

Information card for entry 4513798

Preview

Coordinates	4513798.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H10 F3 N O2
Calculated formula	C18 H10 F3 N O2
SMILES	FC(F)(F)c1ccc(cc1)c1nc2c(c3c1COC3=O)cccc2
Title of publication	Dual-Functionalization of Alkynes via Copper-Catalyzed Carbene/Alkyne Metathesis: A Direct Access to the 4-Carboxyl Quinolines
Authors of publication	Yao, Ruwei; Rong, Guangwei; Yan, Bin; Qiu, Lihua; Xu, Xinfang
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	2
Pages of publication	1024
a	7.3858 ± 0.0004 Å
b	11.7473 ± 0.0006 Å
c	16.1486 ± 0.0008 Å
α	90°
β	97.962 ± 0.001°
γ	90°
Cell volume	1387.6 ± 0.12 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0397
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.1025
Weighted residual factors for all reflections included in the refinement	0.1039
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
177391 (current)	2016-03-04	cif/ Updating files of 4513798, 4513799 Original log message: Adding full bibliography for 4513798--4513799.cif.	4513798.cif
174417	2016-01-14	cif/ Adding structures of 4513798 via cif-deposit CGI script.	4513798.cif