Information card for entry 2017449
Chemical name |
6-phenyl-2,3-dihydro-7<i>H</i>-1,3-thiazolo[3,2-<i>b</i>][1,2,4]triazin-7-one |
Formula |
C11 H9 N3 O S |
Calculated formula |
C11 H9 N3 O S |
SMILES |
O=c1nc2SCCn2nc1c1ccccc1 |
Title of publication |
Two regioisomers of condensed thioheterocyclic triazine synthesized from 6-phenyl-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-5-one |
Authors of publication |
Hori, Akiko; Ishida, Yasuhide; Kikuchi, Takahiro; Miyamoto, Kumiko; Sakaguchi, Hiroshi |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2009 |
Journal volume |
65 |
Journal issue |
12 |
Pages of publication |
o593 - o597 |
a |
8.1257 ± 0.0004 Å |
b |
11.3239 ± 0.0005 Å |
c |
11.386 ± 0.0005 Å |
α |
90° |
β |
99.363 ± 0.001° |
γ |
90° |
Cell volume |
1033.72 ± 0.08 Å3 |
Cell temperature |
100 K |
Ambient diffraction temperature |
100 K |
Number of distinct elements |
5 |
Space group number |
4 |
Hermann-Mauguin space group symbol |
P 1 21 1 |
Hall space group symbol |
P 2yb |
Residual factor for all reflections |
0.0242 |
Residual factor for significantly intense reflections |
0.0236 |
Weighted residual factors for significantly intense reflections |
0.0603 |
Weighted residual factors for all reflections included in the refinement |
0.0609 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.038 |
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/2017449.html