Crystallography Open Database

Information card for entry 7155287

Preview

Coordinates	7155287.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 O4
Calculated formula	C10 H12 O4
SMILES	Oc1c(OC)cc(cc1)CC(=O)CO
Title of publication	The synthesis and analysis of lignin-bound Hibbert ketone structures in technical lignins.
Authors of publication	Miles-Barrett, Daniel M; Neal, Andrew R.; Hand, Calum; Montgomery, James R. D.; Panovic, Isabella; Ojo, O. Stephen; Lancefield, Christopher S.; Cordes, David B.; Slawin, Alexandra M. Z.; Lebl, Tomas; Westwood, Nicholas J.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	42
Pages of publication	10023 - 10030
a	5.1845 ± 0.0007 Å
b	11.6355 ± 0.0015 Å
c	16.143 ± 0.002 Å
α	90°
β	95.867 ± 0.003°
γ	90°
Cell volume	968.7 ± 0.2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0396
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.0969
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
188307 (current)	2016-11-08	cif/ Updating files of 7155287, 7155288 Original log message: Adding full bibliography for 7155287--7155288.cif.	7155287.cif
186736	2016-09-23	cif/ Adding structures of 7155287, 7155288 via cif-deposit CGI script.	7155287.cif