Information card for entry 2204687
Chemical name |
Prop-2-ynyl 1,2,3,4-tetra-O-acetyl-β-D-glucopyranuronate |
Formula |
C17 H20 O11 |
Calculated formula |
C17 H20 O11 |
SMILES |
[C@@H]1([C@@H]([C@H]([C@@H]([C@@H](C(=O)OCC#C)O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
Title of publication |
Prop-2-ynyl 1,2,3,4-tetra-<i>O</i>-acetyl-β-<small>D</small>-glucopyranuronate |
Authors of publication |
Temelkoff, David P.; Norris, Peter; Zeller, Matthias |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2004 |
Journal volume |
60 |
Journal issue |
12 |
Pages of publication |
o2273 - o2274 |
a |
7.3827 ± 0.0009 Å |
b |
14.1462 ± 0.0017 Å |
c |
18.077 ± 0.002 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1887.9 ± 0.4 Å3 |
Cell temperature |
100 ± 2 K |
Ambient diffraction temperature |
100 ± 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 |
0.0435 |
Residual factor for significantly intense reflections |
0.043 |
Weighted residual factors for significantly intense reflections |
0.1053 |
Weighted residual factors for all reflections included in the refinement |
0.1056 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.191 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2204687.html