Crystallography Open Database

Information card for entry 7244580

Preview

Coordinates	7244580.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 N2 O
Calculated formula	C15 H12 N2 O
SMILES	O=c1n(c2ccccc2nc1c1ccccc1)C
Title of publication	Divergent C(sp2)–H arylation of heterocycles via organic photoredox catalysis
Authors of publication	Ren, Jie; Pi, Chao; Cui, Xiuling; Wu, Yangjie
Journal of publication	Green Chemistry
Year of publication	2022
Journal volume	24
Journal issue	7
Pages of publication	3017 - 3022
a	16.392 ± 0.0006 Å
b	7.1332 ± 0.0004 Å
c	20.1084 ± 0.0008 Å
α	90°
β	95.662 ± 0.004°
γ	90°
Cell volume	2339.75 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0687
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1265
Weighted residual factors for all reflections included in the refinement	0.1434
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274997 (current)	2022-05-05	cif/ Updating files of 7244580 Original log message: Adding full bibliography for 7244580.cif.	7244580.cif
273578	2022-03-10	cif/ Adding structures of 7244580 via cif-deposit CGI script.	7244580.cif