Information card for entry 2237245
Chemical name |
Potassium (1<i>R</i>,4<i>R</i>,5<i>S</i>,8<i>S</i>)-4,5,8-trihydroxy-3-oxo-2,6-dioxabicyclo[3.3.0]octane-4-sulfonate dihydrate |
Formula |
C6 H11 K O11 S |
Calculated formula |
C6 H11 K O11 S |
SMILES |
[K+].C1(=O)[C@]([C@@]2([C@@H]([C@H](CO2)O)O1)O)(O)S(=O)(=O)[O-].O.O |
Title of publication |
Potassium (1<i>R</i>,4<i>R</i>,5<i>S</i>,8<i>S</i>)-4,5,8-trihydroxy-3-oxo-2,6-dioxabicyclo[3.3.0]octane-4-sulfonate dihydrate |
Authors of publication |
Haines, Alan H.; Hughes, David L. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2013 |
Journal volume |
69 |
Journal issue |
1 |
Pages of publication |
m7 - m8 |
a |
6.2104 ± 0.00015 Å |
b |
6.93014 ± 0.00016 Å |
c |
26.7851 ± 0.0007 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1152.8 ± 0.05 Å3 |
Cell temperature |
140 ± 2 K |
Ambient diffraction temperature |
140 ± 1 K |
Number of distinct elements |
5 |
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 |
0.0178 |
Residual factor for significantly intense reflections |
0.0177 |
Weighted residual factors for significantly intense reflections |
0.0475 |
Weighted residual factors for all reflections included in the refinement |
0.0476 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.126 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
Mo-Kα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2237245.html