Crystallography Open Database

Information card for entry 7151256

Preview

Coordinates	7151256.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,4-Dicarbomethoxy-2,5-di-(4Â-acetoxy-3Â'-methoxy phenyl)-2,3,4,5- tetrahydrofuran
Formula	C26 H28 O11
Calculated formula	C26 H28 O11
SMILES	O=C(Oc1c(OC)cc(cc1)[C@@H]1O[C@@H]([C@@H]([C@H]1C(=O)OC)C(=O)OC)c1cc(OC)c(OC(=O)C)cc1)C.O=C(Oc1c(OC)cc(cc1)[C@H]1O[C@H]([C@H]([C@@H]1C(=O)OC)C(=O)OC)c1cc(OC)c(OC(=O)C)cc1)C
Title of publication	Synthesis and identification of 2,5-bis-(4-hydroxy-3-methoxyphenyl)-tetrahydrofuran-3,4-dicarboxylic acid, an unanticipated ferulate 8-8-coupling product acylating cereal plant cell walls.
Authors of publication	Schatz, Paul F.; Ralph, John; Lu, Fachuang; Guzei, Ilia A.; Bunzel, Mirko
Journal of publication	Organic & biomolecular chemistry
Year of publication	2006
Journal volume	4
Journal issue	14
Pages of publication	2801 - 2806
a	7.3722 ± 0.0006 Å
b	25.899 ± 0.002 Å
c	26.76 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5109.4 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0514
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.122
Weighted residual factors for all reflections included in the refinement	0.128
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7151256.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151256.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151256.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7151256.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7151256.cif