Information card for entry 2230858
Common name |
DHMPS |
Chemical name |
Ethyl 6-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1,2,3,4- tetrahydropyrimidine-5-carboxylate |
Formula |
C15 H15 F3 N2 O2 S |
Calculated formula |
C15 H15 F3 N2 O2 S |
SMILES |
S=C1NC(C(=C(N1)C)C(=O)OCC)c1ccc(cc1)C(F)(F)F |
Title of publication |
Ethyl 6-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
Authors of publication |
Nayak, Susanta K.; Venugopala, K. N.; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M.; Row, T. N. Guru |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
7 |
Pages of publication |
o1559 - o1560 |
a |
7.2682 ± 0.0003 Å |
b |
9.3205 ± 0.0002 Å |
c |
12.4779 ± 0.0003 Å |
α |
74.199 ± 0.002° |
β |
88.092 ± 0.003° |
γ |
69.377 ± 0.003° |
Cell volume |
759.39 ± 0.04 Å3 |
Cell temperature |
120 ± 2 K |
Ambient diffraction temperature |
120 ± 2 K |
Number of distinct elements |
6 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.0365 |
Residual factor for significantly intense reflections |
0.0324 |
Weighted residual factors for significantly intense reflections |
0.0827 |
Weighted residual factors for all reflections included in the refinement |
0.0849 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.047 |
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/2230858.html