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Information card for entry 4128109
Preview
| Coordinates | 4128109.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H10 I N O |
|---|---|
| Calculated formula | C10 H10 I N O |
| SMILES | Ic1ccc([C@H]2NC(=O)CC2)cc1 |
| Title of publication | Iridium-Catalyzed Enantioselective C(sp<sup>3</sup>)-H Amidation Controlled by Attractive Noncovalent Interactions. |
| Authors of publication | Wang, Hao; Park, Yoonsu; Bai, Ziqian; Chang, Sukbok; He, Gang; Chen, Gong |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 17 |
| Pages of publication | 7194 - 7201 |
| a | 4.6221 ± 0.0009 Å |
| b | 7.3099 ± 0.0015 Å |
| c | 29.54 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 998.1 ± 0.3 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0255 |
| Residual factor for significantly intense reflections | 0.0241 |
| Weighted residual factors for significantly intense reflections | 0.0532 |
| Weighted residual factors for all reflections included in the refinement | 0.0541 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| 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. |
4128109.cif |
| 221239 | 2019-11-03 | cif/ Adding structures of 4128109 via cif-deposit CGI script. |
4128109.cif |
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Users of the data should acknowledge the original authors of the
structural data.