Crystallography Open Database

Information card for entry 1520348

1520347 << 1520348 >> 1520349

Preview

Coordinates	1520348.cif
External links	PubChem

Structure parameters

Formula	C24 H32 O15
Calculated formula	C24 H32 O15
SMILES	[C@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](COC(=O)C)OC=C[C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C
Title of publication	Acetic acid (2R,3S,4R,5S,6S)-3,4,5-triacetoxy-6-((2S,4R)-4-acetoxy-2- acetoxymethyl-oxepan-3-ylmethyl)-tetrahydro-pyran-2-ylmethyl ester
Authors of publication	Tizzard, Graham J.; Hursthouse, Michael B.; Croft, Anna K.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	872
a	9.3572 ± 0.0001 Å
b	11.0999 ± 0.0002 Å
c	25.9334 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2693.55 ± 0.08 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	0.0588
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.152
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.	1520348.cif
138351	2015-06-05	cif/ Adding structures of 1520348 via cif-deposit CGI script.	1520348.cif