Crystallography Open Database

Information card for entry 1519117

1519116 << 1519117 >> 1519118

Preview

Coordinates	1519117.cif
External links	PubChem

Structure parameters

Formula	C21 H22 O6
Calculated formula	C21 H22 O6
SMILES	Oc1cc2c(cc1OC)c1c(C[C@H]3[C@H](C2)C(=O)OC3)cc(OC)c(OC)c1.Oc1cc2c(cc1OC)c1c(C[C@@H]3[C@@H](C2)C(=O)OC3)cc(OC)c(OC)c1
Title of publication	C21H22O6
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	1022
a	8.27 ± 0.005 Å
b	8.87 ± 0.004 Å
c	13.05 ± 0.009 Å
α	81.84 ± 0.03°
β	84.41 ± 0.03°
γ	78.71 ± 0.01°
Cell volume	926.9 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.093
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.1216
Goodness-of-fit parameter for all reflections included in the refinement	0.446
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.	1519117.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.	1519117.cif
135419	2015-04-29	cif/ Adding structures of 1519117 via cif-deposit CGI script.	1519117.cif