Crystallography Open Database

Information card for entry 1519121

1519120 << 1519121 >> 1519122

Preview

Coordinates	1519121.cif
External links	PubChem

Structure parameters

Formula	C20 H20 O5
Calculated formula	C20 H20 O5
SMILES	C1(=O)[C@H]2CC3(C=CC(=O)C=C3)c3c(C[C@@H]2CO1)cc(OC)c(OC)c3.C1(=O)[C@@H]2CC3(C=CC(=O)C=C3)c3c(C[C@H]2CO1)cc(OC)c(OC)c3
Title of publication	C20H20O5
Authors of publication	Ward, Robert S.; Harman, Mary; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1992
Pages of publication	1021
a	9.7 Å
b	10.47 Å
c	16.58 Å
α	90°
β	92.55°
γ	90°
Cell volume	1682.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0589
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.1158
Goodness-of-fit parameter for all reflections included in the refinement	0.484
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519121.cif
194547	2017-03-27	cif/1 Fixing some wrong Z values and formulae	1519121.cif
176729	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.	1519121.cif
135424	2015-04-30	cif/ Adding structures of 1519121 via cif-deposit CGI script.	1519121.cif