Crystallography Open Database

Information card for entry 7158103

Preview

Coordinates	7158103.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 N2 O2
Calculated formula	C18 H16 N2 O2
SMILES	O=c1n(Cc2ccc(cc2)C)c2ccccc2nc1C(=O)C
Title of publication	Unusual C<sub>3</sub>-acetylation of quinoxalin-2(1<i>H</i>)-one <i>via</i> oxidative C-C and C-O bond cleavages of PEG-400.
Authors of publication	Kudale, Vishal Suresh; Mutra, Mohana Reddy; Chu, Ching-Piao; Wang, Jeh-Jeng
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	25
Pages of publication	5567 - 5571
a	4.6921 ± 0.0001 Å
b	21.3139 ± 0.0007 Å
c	14.5759 ± 0.0004 Å
α	90°
β	97.032 ± 0.003°
γ	90°
Cell volume	1446.73 ± 0.07 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0511
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0998
Weighted residual factors for all reflections included in the refinement	0.1052
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation probe	x-ray
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
267241 (current)	2021-07-05	cif/ Updating files of 7158102, 7158103 Original log message: Adding full bibliography for 7158102--7158103.cif.	7158103.cif
265606	2021-05-29	cif/ Adding structures of 7158102, 7158103 via cif-deposit CGI script.	7158103.cif