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Information card for entry 1542571
Preview
| Coordinates | 1542571.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | SMI-DOS-013-1 |
|---|---|
| Chemical name | Epoxy thiolactone, 1 |
| Formula | C8 H11 N O4 S |
| Calculated formula | C8 H11 N O4 S |
| SMILES | S1C(=O)C(NC(=O)OCC2OC2)CC1 |
| Title of publication | An epoxy thiolactone on stage: four component reactions, synthesis of poly(thioether urethane)s and the respective hydrogels |
| Authors of publication | Mommer, Stefan; Truong, Khai-Nghi; Keul, Helmut; Möller, Martin |
| Journal of publication | Polym. Chem. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 12 |
| Pages of publication | 2291 |
| a | 6.4922 ± 0.0013 Å |
| b | 8.38 ± 0.0017 Å |
| c | 9.896 ± 0.002 Å |
| α | 74.212 ± 0.003° |
| β | 73.241 ± 0.003° |
| γ | 80.346 ± 0.003° |
| Cell volume | 493.74 ± 0.17 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 | 0.0397 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.08 |
| Weighted residual factors for all reflections included in the refinement | 0.0832 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1542571.cif |
| 181806 | 2016-04-05 | cif/ Updating files of 1542571 Original log message: Adding full bibliography for 1542571.cif. |
1542571.cif |
| 177035 | 2016-02-27 | cif/ Adding structures of 1542571 via cif-deposit CGI script. |
1542571.cif |
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Users of the data should acknowledge the original authors of the
structural data.