Crystallography Open Database

Information card for entry 7244481

Preview

Coordinates	7244481.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 O6
Calculated formula	C14 H10 O6
SMILES	O=C(OO)c1c(cccc1)c1c(cccc1)C(=O)OO
Title of publication	A one-pot and two-stage Baeyer–Villiger reaction using 2,2′-diperoxyphenic acid under biomolecule-compatible conditions
Authors of publication	Gan, Shaoyan; Yin, Jingru; Yu, Zhiyou; Song, Lijuan; Shi, Lei
Journal of publication	Green Chemistry
Year of publication	2022
Journal volume	24
Journal issue	5
Pages of publication	2232 - 2239
a	13.5207 ± 0.0004 Å
b	11.759 ± 0.0003 Å
c	7.7352 ± 0.0002 Å
α	90°
β	97.6 ± 0.002°
γ	90°
Cell volume	1219.02 ± 0.06 Å³
Cell temperature	229.99 ± 0.1 K
Ambient diffraction temperature	229.99 ± 0.1 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	0.0556
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1475
Weighted residual factors for all reflections included in the refinement	0.1525
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
274987 (current)	2022-05-05	cif/ Updating files of 7244481 Original log message: Adding full bibliography for 7244481.cif.	7244481.cif
273121	2022-02-23	cif/ Adding structures of 7244481 via cif-deposit CGI script.	7244481.cif