Information card for entry 2208977
Common name |
4-Hydroxy-5,6-dihydro-4H-1,3-thiazine |
Chemical name |
(S)-4-Ethyl-4-hydroxy-2-phenyl-5,6-dihydro-4H-1,3-thiazine |
Formula |
C12 H15 N O S |
Calculated formula |
C12 H15 N O S |
SMILES |
S1C(=NC(CC1)(O)CC)c1ccccc1 |
Title of publication |
4-Ethyl-4-hydroxy-2-phenyl-5,6-dihydro-4<i>H</i>-1,3-thiazine |
Authors of publication |
Koketsu, Mamoru; Ebihara, Masahiro; Ishihara, Hideharu |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2006 |
Journal volume |
62 |
Journal issue |
5 |
Pages of publication |
o1666 - o1668 |
a |
9.4353 ± 0.0002 Å |
b |
6.7725 ± 0.0002 Å |
c |
18.3013 ± 0.0006 Å |
α |
90° |
β |
93.606 ± 0.0013° |
γ |
90° |
Cell volume |
1167.15 ± 0.06 Å3 |
Cell temperature |
190 ± 2 K |
Ambient diffraction temperature |
190 ± 2 K |
Number of distinct elements |
5 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/n 1 |
Hall space group symbol |
-P 2yn |
Residual factor for all reflections |
0.057 |
Residual factor for significantly intense reflections |
0.0366 |
Weighted residual factors for significantly intense reflections |
0.0829 |
Weighted residual factors for all reflections included in the refinement |
0.0934 |
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/2208977.html