Information card for entry 2016935
Chemical name |
morpholin-4-ium 2-(5-methyl-1<i>H</i>-1,2,4-triazol-3-ylsulfanyl)acetate |
Formula |
C9 H16 N4 O3 S |
Calculated formula |
C9 H16 N4 O3 S |
SMILES |
[nH]1nc(nc1C)SCC(=O)[O-].[NH2+]1CCOCC1 |
Title of publication |
Two polymorphs of morpholin-4-ium 2-(5-methyl-1<i>H</i>-1,2,4-triazol-3-ylsulfanyl)acetate |
Authors of publication |
Shishkina, Svetlana V.; Zubatyuk, Roman I.; Kucherenko, Lyudmila I.; Mazur, Ivan A.; Shishkin, Oleg V. |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2009 |
Journal volume |
65 |
Journal issue |
1 |
Pages of publication |
o24 - o26 |
a |
9.6912 ± 0.0002 Å |
b |
8.3829 ± 0.0002 Å |
c |
30.1907 ± 0.0008 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
2452.7 ± 0.1 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
5 |
Space group number |
61 |
Hermann-Mauguin space group symbol |
P b c a |
Hall space group symbol |
-P 2ac 2ab |
Residual factor for all reflections |
0.0693 |
Residual factor for significantly intense reflections |
0.034 |
Weighted residual factors for significantly intense reflections |
0.0755 |
Weighted residual factors for all reflections included in the refinement |
0.0868 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.915 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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