Information card for entry 2017790
Chemical name |
7-Amino-2-methylsulfanyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine-6-carboxylic acid dimethylformamide monosolvate |
Formula |
C10 H14 N6 O3 S |
Calculated formula |
C10 H14 N6 O3 S |
SMILES |
S(c1nn2c(n1)ncc(c2N)C(=O)O)C.O=CN(C)C |
Title of publication |
7-Amino-2-methylsulfanyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine-6-carboxylic acid as the dimethylformamide and water monosolvates at 293K |
Authors of publication |
Canfora, Loredana; Pillet, Sebastien; Espinosa, Enrique; Ruisi, Giuseppe |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2010 |
Journal volume |
66 |
Journal issue |
10 |
Pages of publication |
o503 - o507 |
a |
12.1365 ± 0.0006 Å |
b |
11.218 ± 0.0007 Å |
c |
10.3559 ± 0.0005 Å |
α |
90° |
β |
108.57 ± 0.003° |
γ |
90° |
Cell volume |
1336.52 ± 0.13 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
5 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/c 1 |
Hall space group symbol |
-P 2ybc |
Residual factor for all reflections |
0.0737 |
Residual factor for significantly intense reflections |
0.0539 |
Weighted residual factors for significantly intense reflections |
0.1084 |
Weighted residual factors for all reflections included in the refinement |
0.1196 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.161 |
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/2017790.html