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Information card for entry 4130255
Preview
| Coordinates | 4130255.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H17 N O4 S |
|---|---|
| Calculated formula | C13 H17 N O4 S |
| SMILES | S(=O)(=O)(NC(=O)c1cc(ccc1[C@@H]1OCCC1)C)C |
| Title of publication | Asymmetric Alkylation of N-Sulfonylbenzamides with Vinyl Ethers via C-H Bond Activation Catalyzed by Hydroxoiridium/Chiral Diene Complexes. |
| Authors of publication | Hatano, Miyuki; Ebe, Yusuke; Nishimura, Takahiro; Yorimitsu, Hideki |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 12 |
| Pages of publication | 4010 - 4013 |
| a | 9.271 ± 0.003 Å |
| b | 8.423 ± 0.003 Å |
| c | 9.739 ± 0.003 Å |
| α | 90° |
| β | 114.214 ± 0.005° |
| γ | 90° |
| Cell volume | 693.6 ± 0.4 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 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 | 0.0387 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0895 |
| Weighted residual factors for all reflections included in the refinement | 0.0901 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4130255.cif |
| 240757 | 2019-11-25 | cif/ Adding structures of 4130255 via cif-deposit CGI script. |
4130255.cif |
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Users of the data should acknowledge the original authors of the
structural data.