Crystallography Open Database

Information card for entry 1519328

1519327 << 1519328 >> 1519329

Preview

Coordinates	1519328.cif
External links	PubChem

Structure parameters

Formula	C23 H24 O9
Calculated formula	C23 H24 O9
SMILES	COc1cc2c(cc1OC)[C@@](c1ccc(c(c1)OC)OC)([C@@]1([C@H]2CC(=O)O1)C(=O)OC)O.COc1cc2c(cc1OC)[C@](c1ccc(c(c1)OC)OC)([C@]1([C@@H]2CC(=O)O1)C(=O)OC)O
Title of publication	Methyl 1,2-(acetoxy-C,O)-3-hydroxy-5,6-dimethoxy-3-(3,4-dimethyloxyphenyl) indan-2-carboxylate
Authors of publication	Light, Mark E.; Coles, Simon J.; Hursthouse, Michael B.; Subhash, P. V.; Moinuddin, S. G. A.; Kamakshi, C.; Venkateswarlu, R.; Ward, R. S.; Pelter, A.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	70
a	14.1493 ± 0.0004 Å
b	17.3003 ± 0.0006 Å
c	17.434 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	4267.6 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0881
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1213
Goodness-of-fit parameter for all reflections included in the refinement	0.968
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.	1519328.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.	1519328.cif
135679	2015-05-07	cif/ Adding structures of 1519328 via cif-deposit CGI script.	1519328.cif