Information card for entry 2233864
Chemical name |
6-(2-Methylpropyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5- carbonitrile |
Formula |
C9 H11 N3 O S |
Calculated formula |
C9 H11 N3 O S |
SMILES |
S=C1NC(=C(C(=O)N1)C#N)CC(C)C |
Title of publication |
6-(2-Methylpropyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carbonitrile |
Authors of publication |
Al-Deeb, Omar A.; El-Emam, Ali A.; Al-Turkistani, Abdulghafoor A.; Ng, Seik Weng; Tiekink, Edward R. T. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2012 |
Journal volume |
68 |
Journal issue |
3 |
Pages of publication |
o676 - o677 |
a |
25.8985 ± 0.0006 Å |
b |
7.0479 ± 0.0002 Å |
c |
11.1811 ± 0.0002 Å |
α |
90° |
β |
98.527 ± 0.002° |
γ |
90° |
Cell volume |
2018.33 ± 0.08 Å3 |
Cell temperature |
100 ± 2 K |
Ambient diffraction temperature |
100 ± 2 K |
Number of distinct elements |
5 |
Space group number |
15 |
Hermann-Mauguin space group symbol |
C 1 2/c 1 |
Hall space group symbol |
-C 2yc |
Residual factor for all reflections |
0.0311 |
Residual factor for significantly intense reflections |
0.0297 |
Weighted residual factors for significantly intense reflections |
0.0841 |
Weighted residual factors for all reflections included in the refinement |
0.0857 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.034 |
Diffraction radiation wavelength |
1.54184 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2233864.html