Crystallography Open Database

Information card for entry 7129721

Preview

Coordinates	7129721.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H10 O3
Calculated formula	C15 H10 O3
SMILES	O1c2c(cc(cc2)C=O)C(=O)c2c(C1)cccc2
Title of publication	Copper(II)-photocatalyzed decarboxylative oxygenation of carboxylic acids.
Authors of publication	Reichle, Alexander; Sterzel, Hannes; Kreitmeier, Peter; Fayad, Remi; Castellano, Felix N.; Rehbein, Julia; Reiser, Oliver
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2022
Journal volume	58
Journal issue	28
Pages of publication	4456 - 4459
a	13.7617 ± 0.0009 Å
b	8.105 ± 0.0004 Å
c	19.5997 ± 0.0012 Å
α	90°
β	91.551 ± 0.006°
γ	90°
Cell volume	2185.3 ± 0.2 Å³
Cell temperature	122.97 ± 0.1 K
Ambient diffraction temperature	122.97 ± 0.1 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0568
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1311
Weighted residual factors for all reflections included in the refinement	0.1339
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
274956 (current)	2022-05-05	cif/ Updating files of 7129719, 7129720, 7129721, 7129722 Original log message: Adding full bibliography for 7129719--7129722.cif.	7129721.cif
272990	2022-02-17	cif/ Adding structures of 7129719, 7129720, 7129721, 7129722 via cif-deposit CGI script.	7129721.cif