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Information card for entry 2234754
Preview
| Coordinates | 2234754.cif |
|---|---|
| Structure factors | 2234754.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 3-acetyl-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4- tetrahydropyrimidine-5-carboxylate |
|---|---|
| Formula | C17 H20 N2 O4 S |
| Calculated formula | C17 H20 N2 O4 S |
| SMILES | C1(=S)N(C(=O)C)C(C(=C(C)N1)C(=O)OCC)c1cccc(c1)OC |
| Title of publication | Ethyl 3-acetyl-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate |
| Authors of publication | Fathima, Nikhath; Nagarajaiah, H.; Begum, Noor Shahina |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1555 |
| a | 11.515 ± 0.002 Å |
| b | 7.3687 ± 0.0016 Å |
| c | 20.049 ± 0.004 Å |
| α | 90° |
| β | 90.96 ± 0.004° |
| γ | 90° |
| Cell volume | 1700.9 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0914 |
| Residual factor for significantly intense reflections | 0.0626 |
| Weighted residual factors for significantly intense reflections | 0.1655 |
| Weighted residual factors for all reflections included in the refinement | 0.2036 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2234754.cif 2234754.hkl |
| 181269 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/47. |
2234754.cif 2234754.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2234754.cif 2234754.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234754.cif 2234754.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2234754.cif 2234754.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234754.cif 2234754.hkl |
| 60253 | 2012-06-14 | cif/ Adding structures of 2234754 via cif-deposit CGI script. |
2234754.cif |
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Users of the data should acknowledge the original authors of the
structural data.