Crystallography Open Database

Information card for entry 7228285

Preview

Coordinates	7228285.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 O5
Calculated formula	C16 H16 O5
SMILES	O(c1ccccc1OCC(=O)Oc1ccc(OC)cc1)C
Title of publication	Regioselective Baeyer‒Villiger oxidation of lignin model compounds with tin beta zeolite catalyst and hydrogen peroxide
Authors of publication	Jennings, John A.; Parkin, Sean; Munson, Eric; Delaney, Sean P.; Calahan, Julie L.; Isaacs, Mark; Hong, Kunlun; Crocker, Mark
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	42
Pages of publication	25987
a	5.8859 ± 0.0005 Å
b	12.7775 ± 0.001 Å
c	19.1219 ± 0.0014 Å
α	87.423 ± 0.004°
β	89.813 ± 0.005°
γ	77.523 ± 0.005°
Cell volume	1402.69 ± 0.19 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0835
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.2084
Weighted residual factors for all reflections included in the refinement	0.2283
Goodness-of-fit parameter for all reflections included in the refinement	1.104
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
196756 (current)	2017-05-18	cif/ Adding structures of 7228284, 7228285 via cif-deposit CGI script.	7228285.cif