Information card for entry 2022208
Chemical name |
Methyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate carbon tetrachloride 0.25-solvate |
Formula |
C53 H52 Cl4 F4 N8 O12 |
Calculated formula |
C53 H52 Cl4 F4 N8 O12 |
Title of publication |
Crystal structures of the anhydrous and two solvated forms of methyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
Authors of publication |
Cleetus, Annie; Rani, Gulshan; Dharma Rao, G. B.; Chopra, Deepak |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2020 |
Journal volume |
76 |
Journal issue |
8 |
a |
16.207 ± 0.0007 Å |
b |
9.1642 ± 0.0004 Å |
c |
17.963 ± 0.0007 Å |
α |
90° |
β |
91.607 ± 0.002° |
γ |
90° |
Cell volume |
2666.89 ± 0.19 Å3 |
Cell temperature |
100 ± 2 K |
Ambient diffraction temperature |
100 ± 2 K |
Number of distinct elements |
6 |
Space group number |
13 |
Hermann-Mauguin space group symbol |
P 1 2/n 1 |
Hall space group symbol |
-P 2yac |
Residual factor for all reflections |
0.0853 |
Residual factor for significantly intense reflections |
0.0674 |
Weighted residual factors for significantly intense reflections |
0.2031 |
Weighted residual factors for all reflections included in the refinement |
0.2424 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.043 |
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/2022208.html