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Information card for entry 4123828
Preview
| Coordinates | 4123828.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H18 N2 O5 S |
|---|---|
| Calculated formula | C14 H18 N2 O5 S |
| SMILES | [C@H]1(C[C@H]([C@@H](CN1S(=O)(=O)c1ccc(cc1)N(=O)=O)C=C)O)C |
| Title of publication | Diastereo- and Enantioselective Iridium Catalyzed Coupling of Vinyl Aziridines with Alcohols: Site-Selective Modification of Unprotected Diols and Synthesis of Substituted Piperidines. |
| Authors of publication | Wang, Gang; Franke, Jana; Ngo, Chinh Q.; Krische, Michael J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 24 |
| Pages of publication | 7915 - 7920 |
| a | 8.1064 ± 0.0001 Å |
| b | 7.8428 ± 0.0001 Å |
| c | 12.2165 ± 0.0002 Å |
| α | 90° |
| β | 100.67 ± 0.002° |
| γ | 90° |
| Cell volume | 763.258 ± 0.019 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0215 |
| Residual factor for significantly intense reflections | 0.0214 |
| Weighted residual factors for significantly intense reflections | 0.0559 |
| Weighted residual factors for all reflections included in the refinement | 0.0561 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123828.cif |
| 140122 | 2015-07-05 | cif/ Updating files of 4123827, 4123828 Original log message: Adding full bibliography for 4123827--4123828.cif. |
4123828.cif |
| 139225 | 2015-06-16 | cif/ Adding structures of 4123828 via cif-deposit CGI script. |
4123828.cif |
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Users of the data should acknowledge the original authors of the
structural data.