Crystallography Open Database

Information card for entry 2012380

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Structure parameters

Chemical name	ethyl 2-deoxy-4,5,6,8-tetra-O-acetyl-α-D-gluco-3,7-pyranoso-3-octulosonate
Formula	C18 H26 O12
Calculated formula	C18 H26 O12
SMILES	O[C@]1(O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)COC(=O)C)CC(=O)OCC
Title of publication	Two ethyl 2-deoxy-α-<small>D</small>-hexo-3,7-pyranoso-3-octulosonate derivatives
Authors of publication	Linden, Anthony; Li, Xianfeng; Lee, C. Kuan
Journal of publication	Acta Crystallographica Section C
Year of publication	2001
Journal volume	57
Journal issue	12
Pages of publication	1418 - 1420
a	9.3164 ± 0.0015 Å
b	13.038 ± 0.002 Å
c	9.313 ± 0.0015 Å
α	90°
β	106.224 ± 0.012°
γ	90°
Cell volume	1086.2 ± 0.3 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.053
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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