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Information card for entry 2022207
Preview
| Coordinates | 2022207.cif |
|---|---|
| Structure factors | 2022207.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
|---|---|
| Formula | C13 H13 F N2 O3 |
| Calculated formula | C13 H13 F N2 O3 |
| SMILES | O=C(OC)C1=C(NC(=O)NC1c1ccc(F)cc1)C |
| 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 | 16.0881 ± 0.0015 Å |
| b | 7.1958 ± 0.0008 Å |
| c | 23.177 ± 0.003 Å |
| α | 90° |
| β | 108.838 ± 0.004° |
| γ | 90° |
| Cell volume | 2539.4 ± 0.5 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 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 | 0.0759 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.103 |
| Weighted residual factors for all reflections included in the refinement | 0.1145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 254539 (current) | 2020-07-24 | cif/ hkl/ Adding structures of 2022207, 2022208, 2022209 via cif-deposit CGI script. |
2022207.cif 2022207.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.