Crystallography Open Database

Information card for entry 7240121

Preview

Coordinates	7240121.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 F3 N2 O2
Calculated formula	C17 H13 F3 N2 O2
SMILES	COc1ccc(cc1)C(c1c(=O)n(C)c2c(cc(cc2)F)n1)(F)F
Title of publication	Photoinitiated decarboxylative C3-difluoroarylmethylation of quinoxalin-2(1H)-ones with potassium 2,2-difluoro-2-arylacetates in water
Authors of publication	Gao, Yanhui; Zhao, Lulu; Xiang, Tianyi; Li, Pinhua; Wang, Lei
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	18
Pages of publication	10559 - 10568
a	7.3548 ± 0.0011 Å
b	22.501 ± 0.003 Å
c	18.552 ± 0.003 Å
α	90°
β	93.135 ± 0.003°
γ	90°
Cell volume	3065.6 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1032
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1259
Weighted residual factors for all reflections included in the refinement	0.1529
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
258108 (current)	2020-10-06	cif/ Updating files of 7240121 Original log message: Adding full bibliography for 7240121.cif.	7240121.cif
249349	2020-03-13	cif/ Adding structures of 7240121 via cif-deposit CGI script.	7240121.cif