Crystallography Open Database

Information card for entry 7155288

Preview

Coordinates	7155288.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H14 O5
Calculated formula	C11 H14 O5
SMILES	Oc1c(OC)cc(cc1OC)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	7.9885 ± 0.0019 Å
b	10.68 ± 0.003 Å
c	12.967 ± 0.003 Å
α	90°
β	90.113 ± 0.006°
γ	90°
Cell volume	1106.3 ± 0.5 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.057
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1443
Weighted residual factors for all reflections included in the refinement	0.1468
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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.	7155288.cif
186736	2016-09-23	cif/ Adding structures of 7155287, 7155288 via cif-deposit CGI script.	7155288.cif