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Information card for entry 2019628
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| Coordinates | 2019628.cif |
|---|---|
| Structure factors | 2019628.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 4-[(4-oxothiazolidin-2-yl)amino]benzoate |
|---|---|
| Formula | C12 H12 N2 O3 S |
| Calculated formula | C12 H12 N2 O3 S |
| SMILES | S1C(=NC(=O)C1)Nc1ccc(cc1)C(=O)OCC |
| Title of publication | Heterocyclic tautomerism: reassignment of two crystal structures of 2-amino-1,3-thiazolidin-4-one derivatives |
| Authors of publication | Gzella, Andrzej K.; Kowiel, Marcin; Suseł, Aneta; Wojtyra, Magdalena N.; Lesyk, Roman |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 8 |
| a | 3.985 ± 0.0002 Å |
| b | 5.5113 ± 0.0003 Å |
| c | 26.8877 ± 0.0014 Å |
| α | 84.483 ± 0.005° |
| β | 89.67 ± 0.005° |
| γ | 86.338 ± 0.005° |
| Cell volume | 586.59 ± 0.05 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 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 | 0.0324 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0766 |
| Weighted residual factors for all reflections included in the refinement | 0.0784 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181866 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/96. |
2019628.cif 2019628.hkl |
| 180864 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/96. |
2019628.cif 2019628.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019628.cif 2019628.hkl |
| 120969 | 2014-07-31 | cif/ hkl/ Adding structures of 2019627, 2019628 via cif-deposit CGI script. |
2019628.cif 2019628.hkl |
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Users of the data should acknowledge the original authors of the
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