Information card for entry 2217823
Chemical name |
(3R,5S)-5(3)-carboxy-3,4,5,6-tetrahydro-2<i>H</i>-1,4-thiazin-4-ium- 3(5)-carboxylate |
Formula |
C6 H9 N O4 S |
Calculated formula |
C6 H9 N O4 S |
SMILES |
S1C[C@H]([NH2+][C@H](C1)C(=O)O)C(=O)[O-] |
Title of publication |
(3<i>R</i>,5<i>S</i>)-5(3)-Carboxy-3,4,5,6-tetrahydro-2<i>H</i>-1,4-thiazin-4-ium-3(5)-carboxylate |
Authors of publication |
Portalone, Gustavo; Cassetta, Alberto; Colapietro, Marcello; Plattner, Susanne Heidi |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2008 |
Journal volume |
64 |
Journal issue |
3 |
Pages of publication |
o636 |
a |
6.1641 ± 0.0008 Å |
b |
9.323 ± 0.001 Å |
c |
12.76 ± 0.001 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
733.29 ± 0.14 Å3 |
Cell temperature |
298 ± 2 K |
Ambient diffraction temperature |
298 ± 2 K |
Number of distinct elements |
5 |
Space group number |
62 |
Hermann-Mauguin space group symbol |
P b n m |
Hall space group symbol |
-P 2c 2ab |
Residual factor for all reflections |
0.0345 |
Residual factor for significantly intense reflections |
0.0317 |
Weighted residual factors for significantly intense reflections |
0.0919 |
Weighted residual factors for all reflections included in the refinement |
0.0944 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.074 |
Diffraction radiation wavelength |
0.71069 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2217823.html