Crystallography Open Database

Information card for entry 1505141

Preview

Coordinates	1505141.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 O6
Calculated formula	C22 H22 O6
SMILES	O=C(OCc1ccc(OC)cc1)[C@H]([CH])[C@@H](/C=C/[C@H](C(=O)OCc1ccc(OC)cc1)[C@H]([CH])C(=O)OCc1ccc(OC)cc1)C(=O)OCc1ccc(OC)cc1
Title of publication	Reaction Mechanism Based on X-ray Crystal Structure Analysis during the Solid-State Polymerization of Muconic Esters
Authors of publication	Furukawa, Daisuke; Matsumoto, Akikazu
Journal of publication	Macromolecules
Year of publication	2007
Journal volume	40
Journal issue	17
Pages of publication	6048
a	34.738 ± 0.005 Å
b	5.7074 ± 0.0005 Å
c	9.4062 ± 0.0012 Å
α	90°
β	98.357 ± 0.006°
γ	90°
Cell volume	1845.1 ± 0.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1251
Weighted residual factors for all reflections included in the refinement	0.1375
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505141.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505141.cif
45378	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505139, 1505140, 1505141, 1505142, 1505143, 1505144, 1505145 via cif-deposit CGI script.	1505141.cif