Crystallography Open Database

Information card for entry 7062964

Preview

Coordinates	7062964.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12 N2 O3
Calculated formula	C17 H12 N2 O3
SMILES	O=C1Oc2c(/C1=C\1Nc3ccccc3N(C1=O)C)cccc2
Title of publication	K2S2O8-mediated direct C–H functionalization to synthesize quinoxalin-2(1H)-one derivatives in water
Authors of publication	Qin, Hui; Wei, Guo-Liang; Zheng, Xiao-Wei; Bao, Mei-Hua; Zhang, Yi-Wen; Huang, Ping
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	7
Pages of publication	2945 - 2949
a	4.7263 ± 0.0017 Å
b	15.85 ± 0.006 Å
c	17.689 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	1325.1 ± 0.9 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1231
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.1488
Weighted residual factors for all reflections included in the refinement	0.2033
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
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
290245 (current)	2024-03-04	cif/ Updating files of 7062964 Original log message: Adding full bibliography for 7062964.cif.	7062964.cif
289066	2024-01-13	cif/ Adding structures of 7062964 via cif-deposit CGI script.	7062964.cif