Crystallography Open Database

Information card for entry 1520346

1520345 << 1520346 >> 1520347

Preview

Coordinates	1520346.cif
External links	PubChem

Structure parameters

Formula	C21 H26 O9 S
Calculated formula	C21 H26 O9 S
SMILES	[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)SCc1ccccc1)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C
Title of publication	Acetic acid 4,5-diacetoxy-6-acetoxymethyl-2-benzylsulfanyl- tetrahydro-pyran-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	858
a	18.9488 ± 0.0006 Å
b	5.6024 ± 0.0001 Å
c	20.7934 ± 0.0006 Å
α	90°
β	90.355 ± 0.002°
γ	90°
Cell volume	2207.36 ± 0.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0869
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1233
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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.	1520346.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.	1520346.cif
138349	2015-06-05	cif/ Adding structures of 1520346 via cif-deposit CGI script.	1520346.cif