Crystallography Open Database

Information card for entry 4513799

Preview

Coordinates	4513799.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H13 N O2
Calculated formula	C22 H13 N O2
SMILES	O1c(=O)c2c3ccccc3nc(c2c2ccccc12)c1ccccc1
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	6.1061 ± 0.0005 Å
b	22.232 ± 0.002 Å
c	11.7017 ± 0.0012 Å
α	90°
β	95.582 ± 0.008°
γ	90°
Cell volume	1581 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.129
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.0722
Weighted residual factors for all reflections included in the refinement	0.0888
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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.	4513799.cif
174418	2016-01-14	cif/ Adding structures of 4513799 via cif-deposit CGI script.	4513799.cif