Crystallography Open Database

Information card for entry 1519232

1519231 << 1519232 >> 1519233

Preview

Coordinates	1519232.cif
External links	PubChem

Structure parameters

Formula	C25 H30 O7
Calculated formula	C25 H30 O7
SMILES	O(c1c(OC)cc2c([C@H]3OC[C@@H]4[C@H](OC[C@]34OC2(C)C)c2ccc(OC)c(OC)c2)c1)C
Title of publication	C25H30O7
Authors of publication	Ward, Robert S.; Light, Mark E.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1999
Pages of publication	741
a	9.2535 ± 0.0003 Å
b	13.1779 ± 0.0004 Å
c	9.6444 ± 0.0002 Å
α	90°
β	113.149 ± 0.001°
γ	90°
Cell volume	1081.37 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0445
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	1519232.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.	1519232.cif
135550	2015-05-05	cif/ Adding structures of 1519232 via cif-deposit CGI script.	1519232.cif