Crystallography Open Database

Information card for entry 4125475

Preview

Coordinates	4125475.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 O2
Calculated formula	C14 H12 O2
SMILES	c1(ccccc1)C(=O)c1ccc(c(c1)C)O
Title of publication	Visible Light Copper Photoredox-Catalyzed Aerobic Oxidative Coupling of Phenols and Terminal Alkynes: Regioselective Synthesis of Functionalized Ketones via C≡C Triple Bond Cleavage.
Authors of publication	Sagadevan, Arunachalam; Charpe, Vaibhav Pramod; Ragupathi, Ayyakkannu; Hwang, Kuo Chu
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	8
Pages of publication	2896 - 2899
a	7.5565 ± 0.0003 Å
b	16.3552 ± 0.0004 Å
c	17.6239 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2178.1 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.049
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.1042
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
193479 (current)	2017-03-04	cif/ Updating files of 4125475 Original log message: Adding full bibliography for 4125475.cif.	4125475.cif
192543	2017-03-01	cif/ Adding structures of 4125475 via cif-deposit CGI script.	4125475.cif