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Information card for entry 4037487
Preview
| Coordinates | 4037487.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H15 N O5 S |
|---|---|
| Calculated formula | C16 H15 N O5 S |
| SMILES | S(=O)(=O)(c1ccc(cc1)C)Nc1cccc(C(=O)OC)c1C=O |
| Title of publication | Iridium-Catalyzed ortho-C(sp<sup>2</sup>)-H Amidation of Benzaldehydes with Organic Azides. |
| Authors of publication | Mu, Delong; Wang, Xinmou; Chen, Gong; He, Gang |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 8 |
| Pages of publication | 4497 - 4503 |
| a | 8.78 ± 0.0009 Å |
| b | 8.8815 ± 0.0007 Å |
| c | 11.5174 ± 0.0008 Å |
| α | 77.869 ± 0.006° |
| β | 87.177 ± 0.007° |
| γ | 64.169 ± 0.009° |
| Cell volume | 789.42 ± 0.13 Å3 |
| Cell temperature | 297.4 ± 0.3 K |
| Ambient diffraction temperature | 297.4 ± 0.3 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 | 0.0561 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.1067 |
| Weighted residual factors for all reflections included in the refinement | 0.1169 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4037487.cif |
| 236236 | 2019-11-24 | cif/ Adding structures of 4037487 via cif-deposit CGI script. |
4037487.cif |
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Users of the data should acknowledge the original authors of the
structural data.