Information card for entry 2018588
Chemical name |
3,4,6-Tri-<i>O</i>-acetyl-1,2-<i>O</i>-[1-(<i>exo</i>-ethoxy)ethylidene]- β-D-mannopyranose 0.11-hydrate |
Formula |
C16 H24.22 O10.11 |
Calculated formula |
C16 H24.222 O10.111 |
SMILES |
CCO[C@]1(C)O[C@@H]2[C@H](O1)O[C@@H]([C@H]([C@@H]2OC(=O)C)OC(=O)C)COC(=O)C.O |
Title of publication |
3,4,6-Tri-<i>O</i>-acetyl-1,2-<i>O</i>-[1-(<i>exo</i>-ethoxy)ethylidene]-β-<small>D</small>-mannopyranose 0.11-hydrate |
Authors of publication |
Liu, Ya-Ling; Zou, Pei; Wu, Hao; Xie, Min-Hao; Luo, Shi-Neng |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2012 |
Journal volume |
68 |
Journal issue |
9 |
Pages of publication |
o338 - o340 |
a |
5.6353 ± 0.0014 Å |
b |
30.987 ± 0.008 Å |
c |
10.817 ± 0.003 Å |
α |
90° |
β |
95.232 ± 0.004° |
γ |
90° |
Cell volume |
1881 ± 0.9 Å3 |
Cell temperature |
153 ± 2 K |
Ambient diffraction temperature |
153 ± 2 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 |
0.0724 |
Residual factor for significantly intense reflections |
0.0483 |
Weighted residual factors for significantly intense reflections |
0.0828 |
Weighted residual factors for all reflections included in the refinement |
0.0921 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.002 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2018588.html