Crystallography Open Database

Information card for entry 1551665

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Structure parameters

Formula	C14 H20 O10
Calculated formula	C14 H20 O10
SMILES	O([C@@H]1[C@](OC[C@@H](OC(=O)C)[C@@H]1OC(=O)C)(O)COC(=O)C)C(=O)C
Title of publication	Crystal Structure of 1,3,4,5-Tetra-O-acetyl-^\|^alpha;-D-tagatopyranose
Authors of publication	MIURA, Daisuke; FUJIMOTO, Takashi; TASHIRO, Mitsuru; MACHINAMI, Tomoya
Journal of publication	X-ray Structure Analysis Online
Year of publication	2014
Journal volume	30
Journal issue	0
Pages of publication	3
a	7.9393 ± 0.0012 Å
b	13.469 ± 0.003 Å
c	15.825 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1692.2 ± 0.6 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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 significantly intense reflections	0.0313
Weighted residual factors for all reflections included in the refinement	0.0845
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551665.cif
216276	2019-06-20	cif/ Adding structures of 1551665 via cif-deposit CGI script.	1551665.cif