Crystallography Open Database

Information card for entry 7244048

Preview

Coordinates	7244048.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 O3
Calculated formula	C12 H14 O3
SMILES	O(c1ccc(cc1)C(=O)O)CC1CCC1
Title of publication	Stepwise benzylic oxygenation via uranyl-photocatalysis
Authors of publication	Hu, Deqing; Jiang, Xuefeng
Journal of publication	Green Chemistry
Year of publication	2022
Journal volume	24
Journal issue	1
Pages of publication	124 - 129
a	17.7291 ± 0.0006 Å
b	7.5614 ± 0.0002 Å
c	8.1518 ± 0.0002 Å
α	90°
β	102.867 ± 0.003°
γ	90°
Cell volume	1065.36 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0559
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1432
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
272702 (current)	2022-02-04	cif/ Updating files of 7244048 Original log message: Adding full bibliography for 7244048.cif.	7244048.cif
271373	2021-12-14	cif/ Adding structures of 7244048 via cif-deposit CGI script.	7244048.cif