Crystallography Open Database

Information card for entry 1520344

1520343 << 1520344 >> 1520345

Preview

Coordinates	1520344.cif
External links	PubChem

Structure parameters

Formula	C20 H24 O9 S
Calculated formula	C20 H24 O9 S
SMILES	[C@@H]1([C@@H]([C@H]([C@H]([C@@H](COC(=O)C)O1)OC(=O)C)OC(=O)C)OC(=O)C)Sc1ccccc1
Title of publication	Acetic acid 4,5-diacetoxy-6-acetoxymethyl-2-phenylsulfanyl- tetrahydropyran-3-yl ester
Authors of publication	Croft, Anna K.; Tizzard, Graham J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	847
a	12.0167 ± 0.0003 Å
b	5.5605 ± 0.0001 Å
c	17.6399 ± 0.0004 Å
α	90°
β	109.85 ± 0.002°
γ	90°
Cell volume	1108.65 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.0836
Weighted residual factors for all reflections included in the refinement	0.0876
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1520344.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1520344.cif
138347	2015-06-05	cif/ Adding structures of 1520344 via cif-deposit CGI script.	1520344.cif