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Information card for entry 2241823
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| Coordinates | 2241823.cif |
|---|---|
| Structure factors | 2241823.hkl |
| Original IUCr paper | HTML |
| Common name | Dihydropyrimidine |
|---|---|
| Chemical name | Methyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monohydrate |
| Formula | C13 H16 N2 O5 |
| Calculated formula | C13 H16 N2 O5 |
| SMILES | C1(=O)NC(=C(C(c2ccc(cc2)O)N1)C(=O)OC)C.O |
| Title of publication | Crystal structure of methyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate monohydrate |
| Authors of publication | Bairagi, Keshab M.; Venugopala, Katharigatta N.; Mondal, Pradip Kumar; Odhav, Bharti; Nayak, Susanta K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 9 |
| Pages of publication | 1335 - 1338 |
| a | 10.7527 ± 0.0006 Å |
| b | 11.6731 ± 0.0006 Å |
| c | 12.4456 ± 0.0007 Å |
| α | 98.236 ± 0.002° |
| β | 112.374 ± 0.001° |
| γ | 108.944 ± 0.002° |
| Cell volume | 1301.16 ± 0.13 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0455 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0953 |
| Weighted residual factors for all reflections included in the refinement | 0.0988 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186040 (current) | 2016-08-27 | cif/ hkl/ Adding structures of 2241823 via cif-deposit CGI script. |
2241823.cif 2241823.hkl |
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Users of the data should acknowledge the original authors of the
structural data.