Information card for entry 2234750
Chemical name |
(1<i>S</i>,2<i>E</i>,6<i>R</i>,7a<i>R</i>)-1,6-Dihydroxy-2- (4-nitrobenzylidene)-2,3,5,6,7,7a-hexahydro-1<i>H</i>-pyrrolizin-3-one |
Formula |
C14 H14 N2 O5 |
Calculated formula |
C14 H14 N2 O5 |
SMILES |
O=N(=O)c1ccc(/C=C2/C(=O)N3C[C@H](O)C[C@@H]3[C@H]2O)cc1 |
Title of publication |
(1<i>S</i>,2<i>E</i>,6<i>R</i>,7a<i>R</i>)-1,6-Dihydroxy-2-(4-nitrobenzylidene)-2,3,5,6,7,7a-hexahydro-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 |
5 |
Pages of publication |
o1570 - o1571 |
a |
6.8289 ± 0.0006 Å |
b |
7.0433 ± 0.0006 Å |
c |
26.618 ± 0.003 Å |
α |
90° |
β |
92.335 ± 0.004° |
γ |
90° |
Cell volume |
1279.2 ± 0.2 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 |
0.0255 |
Residual factor for significantly intense reflections |
0.025 |
Weighted residual factors for significantly intense reflections |
0.0664 |
Weighted residual factors for all reflections included in the refinement |
0.0673 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.013 |
Diffraction radiation wavelength |
1.54178 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2234750.html