Information card for entry 2222243
Chemical name |
1-(2-Methylimidazo[1,2-<i>a</i>]pyridin-3-yl)-3,3-bis(methylsulfanyl)prop- 2-enone monohydrate |
Formula |
C13 H16 N2 O2 S2 |
Calculated formula |
C13 H16 N2 O2 S2 |
SMILES |
S(/C(=C\C(=O)c1n2ccccc2nc1C)SC)C.O |
Title of publication |
1-(2-Methylimidazo[1,2-<i>a</i>]pyridin-3-yl)-3,3-bis(methylsulfanyl)prop-2-enone monohydrate |
Authors of publication |
Bibila Mayaya Bisseyou, Yvon; Sissouma, Drissa; Goulizan Bi, Severin D.; Ouattara, Mahama; Yao-Kakou, R. C. A. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2009 |
Journal volume |
65 |
Journal issue |
7 |
Pages of publication |
o1698 - o1699 |
a |
5.1405 ± 0.0001 Å |
b |
17.7653 ± 0.0003 Å |
c |
31.3919 ± 0.0006 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
2866.79 ± 0.09 Å3 |
Cell temperature |
295 K |
Ambient diffraction temperature |
295 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 |
0.0988 |
Residual factor for significantly intense reflections |
0.0467 |
Weighted residual factors for all reflections |
0.1375 |
Weighted residual factors for significantly intense reflections |
0.1049 |
Weighted residual factors for all reflections included in the refinement |
0.0973 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.9899 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2222243.html