Crystallography Open Database

Information card for entry 1519186

1519185 << 1519186 >> 1519187

Preview

Coordinates	1519186.cif
External links	PubChem

Structure parameters

Formula	C28 H20 O8
Calculated formula	C28 H20 O8
SMILES	O1[C@]2(c3oc4c(c(=O)c3[C@@H]1C1C2([C@]2(O[C@@H]1c1c2oc2c(c1=O)cccc2)C)C(=O)OC)cccc4)C.O1[C@@]2(c3oc4c(c(=O)c3[C@H]1C1C2([C@@]2(O[C@H]1c1c2oc2c(c1=O)cccc2)C)C(=O)OC)cccc4)C
Title of publication	C28H20O8
Authors of publication	Gabbut, C.D.; Hepworth, John D.; Hibbs, Dai. E.; Hursthouse, Michael B.; Lamond, Steven J.
Journal of publication	Crystal Structure Report Archive
Year of publication	1997
Pages of publication	792
a	7.52 ± 0.005 Å
b	13.984 ± 0.004 Å
c	21.53 ± 0.002 Å
α	102.71 ± 0.03°
β	93.44 ± 0.08°
γ	94.76 ± 0.02°
Cell volume	2193.8 ± 1.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.141
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.1039
Goodness-of-fit parameter for all reflections included in the refinement	0.523
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.	1519186.cif
188564	2016-11-18	Fixing a few Z values and formulae	1519186.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.	1519186.cif
135502	2015-05-04	cif/ Adding structures of 1519186 via cif-deposit CGI script.	1519186.cif