Information card for entry 2233957
Chemical name |
(1<i>S</i>,2<i>S</i>,6<i>R</i>,7a<i>R</i>)-2-Benzyl-1,6- dihydroxyhexahydropyrrolizin-3-one |
Formula |
C14 H17 N O3 |
Calculated formula |
C14 H17 N O3 |
SMILES |
O[C@@H]1C[C@H]2N(C(=O)[C@H]([C@@H]2O)Cc2ccccc2)C1 |
Title of publication |
(1<i>S</i>,2<i>S</i>,6<i>R</i>,7a<i>R</i>)-2-Benzyl-1,6-dihydroxyhexahydropyrrolizin-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 |
o587 |
a |
6.6241 ± 0.0003 Å |
b |
13.6873 ± 0.0006 Å |
c |
13.9726 ± 0.0006 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1266.84 ± 0.1 Å3 |
Cell temperature |
100 ± 2 K |
Ambient diffraction temperature |
100 ± 2 K |
Number of distinct elements |
4 |
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 |
0.0261 |
Residual factor for significantly intense reflections |
0.0261 |
Weighted residual factors for significantly intense reflections |
0.078 |
Weighted residual factors for all reflections included in the refinement |
0.0781 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.148 |
Diffraction radiation wavelength |
1.54178 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2233957.html