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Information card for entry 1544769
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| Coordinates | 1544769.cif |
|---|---|
| Structure factors | 1544769.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 4-(furan-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
|---|---|
| Formula | C12 H14 N2 O4 |
| Calculated formula | C12 H14 N2 O4 |
| SMILES | o1cccc1C1C(=C(NC(=O)N1)C)C(=O)OCC |
| Title of publication | Ethyl 4-(furan-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate: a triclinic polymorph |
| Authors of publication | Novina, J. J.; Vasuki, G.; Suresh, M.; Viswanathan, Vijayan; Velmurugan, Devadasan |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 12 |
| Pages of publication | x161937 |
| a | 7.467 ± 0.0002 Å |
| b | 8.8307 ± 0.0003 Å |
| c | 10.5426 ± 0.0003 Å |
| α | 106.833 ± 0.002° |
| β | 108.557 ± 0.002° |
| γ | 99.42 ± 0.002° |
| Cell volume | 605.2 ± 0.03 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0476 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.117 |
| Weighted residual factors for all reflections included in the refinement | 0.1228 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189040 (current) | 2016-12-10 | cif/ hkl/ Adding structures of 1544769 via cif-deposit CGI script. |
1544769.cif 1544769.hkl |
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Users of the data should acknowledge the original authors of the
structural data.