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Information card for entry 4037485
Preview
| Coordinates | 4037485.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H15 N O4 S |
|---|---|
| Calculated formula | C15 H15 N O4 S |
| SMILES | S(=O)(=O)(c1ccc(C)cc1)Nc1c(c(ccc1)OC)C=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 | 5.9655 ± 0.0005 Å |
| b | 8.3443 ± 0.0004 Å |
| c | 29.031 ± 0.002 Å |
| α | 90° |
| β | 93.06 ± 0.008° |
| γ | 90° |
| Cell volume | 1443.04 ± 0.17 Å3 |
| Cell temperature | 298 ± 10 K |
| Ambient diffraction temperature | 298 ± 10 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0902 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.1102 |
| Weighted residual factors for all reflections included in the refinement | 0.1351 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| 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. |
4037485.cif |
| 236232 | 2019-11-24 | cif/ Adding structures of 4037485 via cif-deposit CGI script. |
4037485.cif |
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Users of the data should acknowledge the original authors of the
structural data.