Crystallography Open Database

Information card for entry 7240413

Preview

Coordinates	7240413.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 N O
Calculated formula	C21 H15 N O
SMILES	o1c(nc(c1c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Visible light-induced aerobic oxidation of diarylalkynes to α-diketones catalyzed by copper-superoxo at room temperature
Authors of publication	Charpe, Vaibhav Pramod; Sagadevan, Arunachalam; Hwang, Kuo Chu
Journal of publication	Green Chemistry
Year of publication	2020
Journal volume	22
Journal issue	14
Pages of publication	4426 - 4432
a	19.711 ± 0.002 Å
b	7.4314 ± 0.0009 Å
c	20.568 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3012.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1048
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1553
Weighted residual factors for all reflections included in the refinement	0.2427
Goodness-of-fit parameter for all reflections included in the refinement	1.156
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
257606 (current)	2020-10-06	cif/ Updating files of 7240411, 7240412, 7240413, 7240414, 7240415 Original log message: Adding full bibliography for 7240411--7240415.cif.	7240413.cif
255021	2020-08-06	cif/ Updating files of 7240411, 7240412, 7240413, 7240414, 7240415 Original log message: Adding full bibliography for 7240411--7240415.cif.	7240413.cif
251203	2020-04-28	cif/ Adding structures of 7240411, 7240412, 7240413, 7240414, 7240415 via cif-deposit CGI script.	7240413.cif