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Information card for entry 2240853
Preview
| Coordinates | 2240853.cif |
|---|---|
| Structure factors | 2240853.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 6-chloromethyl-2-oxo-4-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
|---|---|
| Formula | C17 H21 Cl N2 O6 |
| Calculated formula | C17 H21 Cl N2 O6 |
| SMILES | COc1ccc(c(c1OC)OC)C1C(=C(CCl)NC(=O)N1)C(=O)OCC |
| Title of publication | Crystal structure of ethyl 6-chloromethyl-2-oxo-4-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
| Authors of publication | Suresh, M.; Padusha, M. Syed Ali; Novina, J. Josephine; Vasuki, G.; Viswanathan, Vijayan; Velmurugan, Devadasan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | 821 - 823 |
| a | 9.479 ± 0.005 Å |
| b | 10.08 ± 0.005 Å |
| c | 10.32 ± 0.005 Å |
| α | 108.552 ± 0.005° |
| β | 102.886 ± 0.005° |
| γ | 94.406 ± 0.005° |
| Cell volume | 899.5 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0515 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.1129 |
| Weighted residual factors for all reflections included in the refinement | 0.1212 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240853.cif 2240853.hkl |
| 139447 | 2015-06-20 | cif/ hkl/ Adding structures of 2240853 via cif-deposit CGI script. |
2240853.cif 2240853.hkl |
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Users of the data should acknowledge the original authors of the
structural data.