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Information card for entry 2239062
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| Coordinates | 2239062.cif |
|---|---|
| Structure factors | 2239062.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Acetyl-5-methoxy-4-(phenylsulfanyl)imidazolidin-2-one |
|---|---|
| Formula | C12 H14 N2 O3 S |
| Calculated formula | C12 H14 N2 O3 S |
| SMILES | S(c1ccccc1)[C@@H]1NC(=O)N([C@@H]1OC)C(=O)C.S(c1ccccc1)[C@H]1NC(=O)N([C@H]1OC)C(=O)C |
| Title of publication | 1-Acetyl-5-methoxy-4-(phenylsulfanyl)imidazolidin-2-one |
| Authors of publication | Mague, Joel T.; Abdel-Aziz, Alaa A.-M.; El-Azab, Adel S.; Alanazi, Amer M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o145 - o146 |
| a | 9.0371 ± 0.0008 Å |
| b | 12.0642 ± 0.001 Å |
| c | 12.8369 ± 0.0011 Å |
| α | 93.066 ± 0.001° |
| β | 105.869 ± 0.001° |
| γ | 111.574 ± 0.001° |
| Cell volume | 1233.2 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0395 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0898 |
| Weighted residual factors for all reflections included in the refinement | 0.0945 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| 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. |
2239062.cif 2239062.hkl |
| 181890 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239062.cif 2239062.hkl |
| 181309 | 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 2/23/90. |
2239062.cif 2239062.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. |
2239062.cif 2239062.hkl |
| 104928 | 2014-03-11 | cif/ hkl/ Adding structures of 2239062 via cif-deposit CGI script. |
2239062.cif 2239062.hkl |
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Users of the data should acknowledge the original authors of the
structural data.