Information card for entry 2233736
Chemical name |
(7a<i>S</i>)-(‒)-Dimethyl(1-oxido-3-oxo-5,6,7,7a-tetrahydro-3<i>H</i>- pyrrolizin-2-yl)sulfonium |
Formula |
C9 H13 N O2 S |
Calculated formula |
C9 H13 N O2 S |
SMILES |
S(=C1C(=O)N2[C@H](C1=O)CCC2)(C)C |
Title of publication |
(7a<i>S</i>)-(‒)-Dimethyl(1-oxido-3-oxo-5,6,7,7a-tetrahydro-3<i>H</i>-pyrrolizin-2-yl)sulfonium |
Authors of publication |
Gutiérrez-Lazcano, Leonardo; Terán, Joel L.; Juárez, Jorge R.; Flores-Alamo, Marcos; Mendoza, Angel |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2012 |
Journal volume |
68 |
Journal issue |
3 |
Pages of publication |
o752 |
a |
5.8761 ± 0.0003 Å |
b |
9.0858 ± 0.0005 Å |
c |
17.7107 ± 0.0009 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
945.56 ± 0.09 Å3 |
Cell temperature |
130 ± 2 K |
Ambient diffraction temperature |
130 ± 2 K |
Number of distinct elements |
5 |
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 |
0.0311 |
Residual factor for significantly intense reflections |
0.0274 |
Weighted residual factors for significantly intense reflections |
0.0636 |
Weighted residual factors for all reflections included in the refinement |
0.0648 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.039 |
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/2233736.html