Crystallography Open Database

Information card for entry 7240415

Preview

Coordinates	7240415.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H22 N2 O2 S
Calculated formula	C23 H22 N2 O2 S
SMILES	c1(c2c(cccc2)O)[nH]c(c(c2ccccc2)n1)c1ccccc1.CS(C)=O
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	9.3322 ± 0.0005 Å
b	10.0321 ± 0.0005 Å
c	11.8425 ± 0.0006 Å
α	95.845 ± 0.002°
β	105.956 ± 0.002°
γ	109.513 ± 0.002°
Cell volume	981.56 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0566
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.1006
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	1.139
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.	7240415.cif
255021	2020-08-06	cif/ Updating files of 7240411, 7240412, 7240413, 7240414, 7240415 Original log message: Adding full bibliography for 7240411--7240415.cif.	7240415.cif
251203	2020-04-28	cif/ Adding structures of 7240411, 7240412, 7240413, 7240414, 7240415 via cif-deposit CGI script.	7240415.cif