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Information card for entry 4517498
Preview
| Coordinates | 4517498.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H17 N3 O3 S |
|---|---|
| Calculated formula | C8 H17 N3 O3 S |
| SMILES | S(=O)(=O)([O-])C.[NH+]1=C2N(CCC1)CCCN2 |
| Title of publication | Synthesis of Functionalized Cyclic Carbonates through Commodity Polymer Upcycling |
| Authors of publication | Jehanno, Coralie; Demarteau, Jeremy; Mantione, Daniele; Arno, Maria C.; Ruipérez, Fernando; Hedrick, James L.; Dove, Andrew P.; Sardon, Haritz |
| Journal of publication | ACS Macro Letters |
| Year of publication | 2020 |
| Pages of publication | 443 - 447 |
| a | 7.83127 ± 0.0001 Å |
| b | 16.36158 ± 0.00017 Å |
| c | 8.81821 ± 0.00011 Å |
| α | 90° |
| β | 104.574 ± 0.0013° |
| γ | 90° |
| Cell volume | 1093.54 ± 0.02 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0347 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.0964 |
| Weighted residual factors for all reflections included in the refinement | 0.0969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4517498.cif |
| 257086 | 2020-10-04 | cif/ Updating files of 4517498 Original log message: Adding full bibliography for 4517498.cif. |
4517498.cif |
| 249288 | 2020-03-12 | cif/ Adding structures of 4517498 via cif-deposit CGI script. |
4517498.cif |
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Users of the data should acknowledge the original authors of the
structural data.