Crystallography Open Database

Information card for entry 1519327

1519326 << 1519327 >> 1519328

Preview

Coordinates	1519327.cif
External links	PubChem

Structure parameters

Formula	C21 H16 O9
Calculated formula	C21 H16 O9
SMILES	C1Oc2c(cc3c(c2)[C@]([C@]2([C@@H]3CC(=O)O2)C(=O)OC)(c2cc3c(cc2)OCO3)O)O1.C1Oc2c(cc3c(c2)[C@@]([C@@]2([C@H]3CC(=O)O2)C(=O)OC)(c2cc3c(cc2)OCO3)O)O1
Title of publication	Methyl 1,2-(acetoxy-C,O)-3-hydroxy-5,6-(methylenedioxy-O,O')-3- (3,4-methylenedioxyphenyl)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	69
a	7.4181 ± 0.0001 Å
b	16.6837 ± 0.0003 Å
c	27.9934 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3464.5 ± 0.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1285
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	0.921
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.	1519327.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.	1519327.cif
135678	2015-05-07	cif/ Adding structures of 1519327 via cif-deposit CGI script.	1519327.cif