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Information card for entry 2240812
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| Coordinates | 2240812.cif |
|---|---|
| Structure factors | 2240812.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
|---|---|
| Formula | C15 H18 N2 O3 S |
| Calculated formula | C15 H18 N2 O3 S |
| SMILES | S=C1NC(C(=C(N1)C)C(=O)OCC)c1ccccc1OC |
| Title of publication | Crystal structure of ethyl 4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
| Authors of publication | Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Khodairy, Ahmed; Ahmed, Eman A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | o444 - o445 |
| a | 7.9791 ± 0.0002 Å |
| b | 8.2031 ± 0.0002 Å |
| c | 11.8405 ± 0.0003 Å |
| α | 81.987 ± 0.001° |
| β | 87.975 ± 0.001° |
| γ | 80.85 ± 0.001° |
| Cell volume | 757.6 ± 0.03 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0405 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.0998 |
| Weighted residual factors for all reflections included in the refinement | 0.1013 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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 |
2240812.cif 2240812.hkl |
| 138443 | 2015-06-06 | cif/ hkl/ Adding structures of 2240812 via cif-deposit CGI script. |
2240812.cif 2240812.hkl |
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Users of the data should acknowledge the original authors of the
structural data.