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Information card for entry 1559954
Preview
| Coordinates | 1559954.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H13 F2 N O4 S2 |
|---|---|
| Calculated formula | C10 H13 F2 N O4 S2 |
| Title of publication | 2-Mercaptomethyl-thiazolidines use conserved aromatic–S interactions to achieve broad-range inhibition of metallo-β-lactamases |
| Authors of publication | Rossi, Maria-Agustina; Martinez, Veronica; Hinchliffe, Philip; Mojica, Maria F.; Castillo, Valerie; Moreno, Diego M.; Smith, Ryan; Spellberg, Brad; Drusano, George L.; Banchio, Claudia; Bonomo, Robert A.; Spencer, James; Vila, Alejandro J.; Mahler, Graciela |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| Journal volume | 12 |
| Journal issue | 8 |
| Pages of publication | 2898 - 2908 |
| a | 6.9704 ± 0.0003 Å |
| b | 8.0097 ± 0.0003 Å |
| c | 11.9695 ± 0.0005 Å |
| α | 90° |
| β | 100.105 ± 0.002° |
| γ | 90° |
| Cell volume | 657.9 ± 0.05 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0362 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0844 |
| Weighted residual factors for all reflections included in the refinement | 0.0889 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1559954.cif |
| 263691 | 2021-04-05 | cif/ Updating files of 1559954 Original log message: Adding full bibliography for 1559954.cif. |
1559954.cif |
| 260546 | 2021-01-06 | cif/ Adding structures of 1559954 via cif-deposit CGI script. |
1559954.cif |
All data in the COD and the database itself are dedicated to the
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CC0
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.
Users of the data should acknowledge the original authors of the
structural data.