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Information card for entry 4127437
Preview
| Coordinates | 4127437.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H21 N O4 S |
|---|---|
| Calculated formula | C16 H21 N O4 S |
| SMILES | S(=O)(=O)(N1C(=O)O[C@@H](C[C@H]1C=C)C(C)C)c1ccc(cc1)C.S(=O)(=O)(N1C(=O)O[C@H](C[C@@H]1C=C)C(C)C)c1ccc(cc1)C |
| Title of publication | Synthesis of anti-1,3 Amino Alcohol Motifs via Pd(II)/SOX Catalysis with the Capacity for Stereodivergence. |
| Authors of publication | Ma, Rulin; Young, Jonathon; Promontorio, Rossella; Dannheim, Friederike M.; Pattillo, Christopher C.; White, M. Christina |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 24 |
| Pages of publication | 9468 - 9473 |
| a | 5.9677 ± 0.0003 Å |
| b | 11.8753 ± 0.0006 Å |
| c | 15.0703 ± 0.0007 Å |
| α | 106.578 ± 0.002° |
| β | 100.198 ± 0.002° |
| γ | 104.47 ± 0.002° |
| Cell volume | 954.99 ± 0.08 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 | 0.0469 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.0963 |
| Weighted residual factors for all reflections included in the refinement | 0.1008 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4127437.cif |
| 220710 | 2019-11-02 | cif/ Adding structures of 4127437 via cif-deposit CGI script. |
4127437.cif |
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Users of the data should acknowledge the original authors of the
structural data.