Crystallography Open Database

Information card for entry 4125129

Preview

Coordinates	4125129.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 O7
Calculated formula	C20 H20 O7
SMILES	O(c1cc(ccc1OC)[C@@H]1Oc2c(OC)cc(cc2[C@H]1C(=O)OC)C=O)C.O(c1cc(ccc1OC)[C@H]1Oc2c(OC)cc(cc2[C@@H]1C(=O)OC)C=O)C
Title of publication	Advanced Model Compounds for Understanding Acid-Catalyzed Lignin Depolymerization: Identification of Renewable Aromatics and a Lignin-Derived Solvent.
Authors of publication	Lahive, Ciaran W.; Deuss, Peter J.; Lancefield, Christopher S.; Sun, Zhuohua; Cordes, David B.; Young, Claire M.; Tran, Fanny; Slawin, Alexandra M. Z.; de Vries, Johannes G.; Kamer, Paul C. J.; Westwood, Nicholas J.; Barta, Katalin
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	28
Pages of publication	8900 - 8911
a	8.6085 ± 0.001 Å
b	26.787 ± 0.003 Å
c	7.8482 ± 0.0009 Å
α	90°
β	97.903 ± 0.003°
γ	90°
Cell volume	1792.6 ± 0.4 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	0.0402
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0999
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	1.113
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
187928 (current)	2016-11-06	cif/ Updating files of 4125128, 4125129 Original log message: Adding full bibliography for 4125128--4125129.cif.	4125129.cif
184285	2016-07-08	cif/ Adding structures of 4125128, 4125129 via cif-deposit CGI script.	4125129.cif