Crystallography Open Database

Information card for entry 1519260

1519259 << 1519260 >> 1519261

Preview

Coordinates	1519260.cif
External links	PubChem

Structure parameters

Formula	C20 H20 O6
Calculated formula	C20 H20 O6
SMILES	O(c1cc2c(cc1O)c1cc(OC)c(O)cc1C[C@@H]1[C@@H](C2)C(=O)OC1)C.O(c1cc2c(cc1O)c1cc(OC)c(O)cc1C[C@H]1[C@H](C2)C(=O)OC1)C
Title of publication	C20H20O6
Authors of publication	Ward, Robert S.; Light, Mark E.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2000
Pages of publication	737
a	13.4814 ± 0.0003 Å
b	7.2705 ± 0.0002 Å
c	17.7911 ± 0.0004 Å
α	90°
β	94.266 ± 0.001°
γ	90°
Cell volume	1738.99 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0432
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 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.	1519260.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.	1519260.cif
135602	2015-05-06	cif/ Adding structures of 1519260 via cif-deposit CGI script.	1519260.cif