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Information card for entry 1554930
Preview
| Coordinates | 1554930.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H25 N O2 S3 |
|---|---|
| Calculated formula | C16 H25 N O2 S3 |
| SMILES | S(=O)(N[C@H](C1SCCCS1)c1ccc(OC)cc1)C(C)(C)C |
| Title of publication | Silyloxide-promoted diastereoselective addition of aryl and heterocyclic trimethylsilanes to N-tert-butanesulfinylimines. |
| Authors of publication | Das, Manas; O'Shea, Donal F |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 8 |
| Pages of publication | 1962 - 1965 |
| a | 5.36225 ± 0.00005 Å |
| b | 12.0412 ± 0.0001 Å |
| c | 27.5363 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1777.96 ± 0.03 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 | 0.0242 |
| Residual factor for significantly intense reflections | 0.0226 |
| Weighted residual factors for significantly intense reflections | 0.0567 |
| Weighted residual factors for all reflections included in the refinement | 0.0576 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1554930.cif |
| 238216 | 2019-11-24 | cif/ Adding structures of 1554930 via cif-deposit CGI script. |
1554930.cif |
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Users of the data should acknowledge the original authors of the
structural data.