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Information card for entry 1549545
Preview
| Coordinates | 1549545.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H13 N O5 S |
|---|---|
| Calculated formula | C13 H13 N O5 S |
| SMILES | S(C[C@@H]1NC(=O)OC1=O)CC(=O)OCc1ccccc1 |
| Title of publication | Cd2+ coordination: an efficient structuring switch for polypeptide polymers |
| Authors of publication | Aujard-Catot, Julien; Nguyen, Michel; Bijani, Christian; Pratviel, Geneviève; Bonduelle, Colin |
| Journal of publication | Polymer Chemistry |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 30 |
| Pages of publication | 4100 |
| a | 4.9869 ± 0.0002 Å |
| b | 11.7644 ± 0.0005 Å |
| c | 22.1329 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1298.49 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.028 |
| Residual factor for significantly intense reflections | 0.0248 |
| Weighted residual factors for significantly intense reflections | 0.0683 |
| Weighted residual factors for all reflections included in the refinement | 0.0696 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.128 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549545.cif |
| 230968 | 2019-11-17 | cif/ Updating files of 1549545 Original log message: Adding full bibliography for 1549545.cif. |
1549545.cif |
| 208334 | 2018-06-13 | cif/ Adding structures of 1549545 via cif-deposit CGI script. |
1549545.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.