Information card for entry 2230280
Chemical name |
1,2;5,6-Di-<i>O</i>-isopropylidene-3-<i>C</i>-nitromethyl-α-D-allofuranose |
Formula |
C13 H21 N O8 |
Calculated formula |
C13 H21 N O8 |
SMILES |
O1[C@H]2O[C@@H]([C@@](O)([C@H]2OC1(C)C)CN(=O)=O)[C@@H]1OC(OC1)(C)C |
Title of publication |
1,2;5,6-Di-<i>O</i>-isopropylidene-3-<i>C</i>-nitromethyl-α-<small>D</small>-allofuranose |
Authors of publication |
Zhang, Qiurong; Ke, Yu; Cheng, Weiyan; Li, Pengyun; Liu, Hongmin |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
6 |
Pages of publication |
o1402 |
a |
13.2581 ± 0.0019 Å |
b |
13.2581 ± 0.0019 Å |
c |
16.462 ± 0.003 Å |
α |
90° |
β |
90° |
γ |
120° |
Cell volume |
2506 ± 0.7 Å3 |
Cell temperature |
291 ± 2 K |
Ambient diffraction temperature |
291 ± 2 K |
Number of distinct elements |
4 |
Space group number |
169 |
Hermann-Mauguin space group symbol |
P 61 |
Hall space group symbol |
P 61 |
Residual factor for all reflections |
0.0664 |
Residual factor for significantly intense reflections |
0.0614 |
Weighted residual factors for significantly intense reflections |
0.1598 |
Weighted residual factors for all reflections included in the refinement |
0.164 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.082 |
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/2230280.html