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Information card for entry 2240809
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| Coordinates | 2240809.cif |
|---|---|
| Structure factors | 2240809.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>S</i>)-2-{(<i>R</i>)-4-[(<i>tert</i>-Butoxycarbonyl)amino]-3-oxo-1,2-thiazolidin-2-yl}-3-methylbutanoate |
|---|---|
| Formula | C14 H24 N2 O5 S |
| Calculated formula | C14 H24 N2 O5 S |
| SMILES | S1N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C1)[C@H](C(=O)OC)C(C)C |
| Title of publication | Crystal structure of methyl (<i>S</i>)-2-{(<i>R</i>)-4-[(<i>tert</i>-butoxycarbonyl)amino]-3-oxo-1,2-thiazolidin-2-yl}-3-methylbutanoate: a chemical model for oxidized protein tyrosine phosphatase 1B (PTP1B) |
| Authors of publication | Ruddraraju, Kasi Viswanatharaju; Hillebrand, Roman; Barnes, Charles L.; Gates, Kent S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | 741 - 743 |
| a | 11.509 ± 0.003 Å |
| b | 5.929 ± 0.0018 Å |
| c | 25.751 ± 0.008 Å |
| α | 90° |
| β | 98.307 ± 0.003° |
| γ | 90° |
| Cell volume | 1738.7 ± 0.9 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.053 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.0804 |
| Weighted residual factors for all reflections included in the refinement | 0.0857 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240809.cif 2240809.hkl |
| 181908 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240809.cif 2240809.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240809.cif 2240809.hkl |
| 138440 | 2015-06-06 | cif/ hkl/ Adding structures of 2240809 via cif-deposit CGI script. |
2240809.cif 2240809.hkl |
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Users of the data should acknowledge the original authors of the
structural data.