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Information card for entry 2240457
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| Coordinates | 2240457.cif |
|---|---|
| Structure factors | 2240457.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
|---|---|
| Formula | C17 H22 N2 O6 |
| Calculated formula | C17 H22 N2 O6 |
| SMILES | c1(cc(c(c(c1)OC)OC)OC)C1C(=C(C)NC(=O)N1)C(=O)OCC |
| Title of publication | Crystal structure of ethyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
| Authors of publication | Novina, J. J.; Vasuki, G.; Suresh, M.; Padusha, M. Syed Ali |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| Pages of publication | o206 - o207 |
| a | 10.1447 ± 0.0003 Å |
| b | 10.1919 ± 0.0002 Å |
| c | 10.8724 ± 0.0002 Å |
| α | 117.882 ± 0.001° |
| β | 101.371 ± 0.001° |
| γ | 105.498 ± 0.001° |
| Cell volume | 886.4 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0596 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.1439 |
| Weighted residual factors for all reflections included in the refinement | 0.1542 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240457.cif 2240457.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240457.cif 2240457.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240457.cif 2240457.hkl |
| 132453 | 2015-02-26 | cif/ hkl/ Adding structures of 2240457 via cif-deposit CGI script. |
2240457.cif 2240457.hkl |
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Users of the data should acknowledge the original authors of the
structural data.