Information card for entry 2233561
Chemical name |
1-(6-Methyl-3-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)ethanone |
Formula |
C13 H14 N2 O S |
Calculated formula |
C13 H14 N2 O S |
SMILES |
S=C1NC(=C(CN1c1ccccc1)C(=O)C)C |
Title of publication |
1-(6-Methyl-3-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)ethanone |
Authors of publication |
Garibov, Emin N.; Gojayeva, Sevinj S.; Allahverdiyev, Mirze A.; Gurbanov, Atash V. Gurbanov; Brito, Iván |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2012 |
Journal volume |
68 |
Journal issue |
2 |
Pages of publication |
o276 |
a |
24.3527 ± 0.001 Å |
b |
7.2374 ± 0.0003 Å |
c |
7.0063 ± 0.0003 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
1234.86 ± 0.09 Å3 |
Cell temperature |
100 ± 2 K |
Ambient diffraction temperature |
100 ± 2 K |
Number of distinct elements |
5 |
Space group number |
33 |
Hermann-Mauguin space group symbol |
P n a 21 |
Hall space group symbol |
P 2c -2n |
Residual factor for all reflections |
0.0545 |
Residual factor for significantly intense reflections |
0.0513 |
Weighted residual factors for significantly intense reflections |
0.1365 |
Weighted residual factors for all reflections included in the refinement |
0.1406 |
Goodness-of-fit parameter for all reflections included in the refinement |
1 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
Yes |
Has Fobs |
Yes |
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https://www.crystallography.net/2233561.html