Information card for entry 2233821
Chemical name |
(1<i>S</i>,2<i>R</i>,6<i>R</i>,7a<i>S</i>)-1,2,6-Trihydroxyhexahydro- 1<i>H</i>-pyrrolizin-3-one |
Formula |
C7 H11 N O4 |
Calculated formula |
C7 H11 N O4 |
SMILES |
O[C@H]1C(=O)N2C[C@H](O)C[C@H]2[C@@H]1O |
Title of publication |
(1<i>S</i>,2<i>R</i>,6<i>R</i>,7a<i>S</i>)-1,2,6-Trihydroxyhexahydro-1<i>H</i>-pyrrolizin-3-one |
Authors of publication |
Oliveira, F. L.; Freire, K. R. L.; Aparicio, R.; Coelho, F. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2012 |
Journal volume |
68 |
Journal issue |
3 |
Pages of publication |
o586 |
a |
4.6983 ± 0.0003 Å |
b |
14.5424 ± 0.001 Å |
c |
5.5271 ± 0.0004 Å |
α |
90° |
β |
99.663 ± 0.003° |
γ |
90° |
Cell volume |
372.28 ± 0.04 Å3 |
Cell temperature |
100 ± 2 K |
Ambient diffraction temperature |
100 ± 2 K |
Number of distinct elements |
4 |
Space group number |
4 |
Hermann-Mauguin space group symbol |
P 1 21 1 |
Hall space group symbol |
P 2yb |
Residual factor for all reflections |
0.0294 |
Residual factor for significantly intense reflections |
0.0294 |
Weighted residual factors for significantly intense reflections |
0.0728 |
Weighted residual factors for all reflections included in the refinement |
0.0729 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.143 |
Diffraction radiation wavelength |
1.54178 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
For the version history of this entry, please navigate to main COD server.
The link is:
https://www.crystallography.net/2233821.html