Information card for entry 2221631
Chemical name |
Ethyl 4-(2,4-difluorophenyl)-6-methyl-1-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
Formula |
C20 H18 F2 N2 O2 S |
Calculated formula |
C20 H18 F2 N2 O2 S |
SMILES |
CCOC(=O)C1=C(C)N(C(=S)NC1c1ccc(cc1F)F)c1ccccc1 |
Title of publication |
Ethyl 4-(2,4-difluorophenyl)-6-methyl-1-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
Authors of publication |
Fun, Hoong-Kun; Jebas, Samuel Robinson; Babu, M.; Kalluraya, B. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2009 |
Journal volume |
65 |
Journal issue |
5 |
Pages of publication |
o981 - o982 |
a |
11.3019 ± 0.0002 Å |
b |
13.955 ± 0.0002 Å |
c |
24.3463 ± 0.0004 Å |
α |
98.807 ± 0.001° |
β |
93.776 ± 0.001° |
γ |
102.506 ± 0.001° |
Cell volume |
3684.98 ± 0.11 Å3 |
Cell temperature |
100 K |
Ambient diffraction temperature |
100 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 |
0.0842 |
Residual factor for significantly intense reflections |
0.0508 |
Weighted residual factors for significantly intense reflections |
0.1143 |
Weighted residual factors for all reflections included in the refinement |
0.1327 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.018 |
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/2221631.html