Crystallography Open Database

Information card for entry 1520345

1520344 << 1520345 >> 1520346

Preview

Coordinates	1520345.cif
External links	PubChem

Structure parameters

Formula	C16 H22 O11
Calculated formula	C16 H22 O11
SMILES	[C@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C
Title of publication	Acetic acid 2,4,5-triacetoxy-6-acetoxymethyl-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	853
a	8.3288 ± 0.0002 Å
b	9.0098 ± 0.0003 Å
c	25.4028 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1906.25 ± 0.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0532
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0903
Goodness-of-fit parameter for all reflections included in the refinement	1.121
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.	1520345.cif
138348	2015-06-05	cif/ Adding structures of 1520345 via cif-deposit CGI script.	1520345.cif