Crystallography Open Database

Information card for entry 7063647

Preview

Coordinates	7063647.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16.5 H11.5 Cl2.5 N2 O3
Calculated formula	C16 H11 Cl N2 O3
Title of publication	Direct access to acylated quinoxalin-2(1H)-one N-oxides enabled by the Cu(i)/TBHP system
Authors of publication	Xu, Jianxiong; Gong, Xue; Wu, Zhirui; Huang, Weimin; Li, Jizhen
Journal of publication	New Journal of Chemistry
Year of publication	2025
Journal volume	49
Journal issue	10
Pages of publication	3843 - 3848
a	11.5686 ± 0.0002 Å
b	9.5602 ± 0.0002 Å
c	29.2255 ± 0.0005 Å
α	90°
β	96.48 ± 0.001°
γ	90°
Cell volume	3211.64 ± 0.1 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	5
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	0.0748
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1401
Weighted residual factors for all reflections included in the refinement	0.1527
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298992 (current)	2025-04-05	cif/ Updating files of 7063647 Original log message: Adding full bibliography for 7063647.cif.	7063647.cif
297693	2025-02-12	cif/ Adding structures of 7063647 via cif-deposit CGI script.	7063647.cif