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Information card for entry 4131293
Preview
| Coordinates | 4131293.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H23 N O4 |
|---|---|
| Calculated formula | C23 H23 N O4 |
| SMILES | O=C1OCC[C@]23[C@H](N(c4c2cccc4)C(=O)OC(C)(C)C)[C@@]13c1ccccc1 |
| Title of publication | Highly Enantioselective Copper- and Iron-Catalyzed Intramolecular Cyclopropanation of Indoles. |
| Authors of publication | Xu, Huan; Li, Yi-Pan; Cai, Yan; Wang, Guo-Peng; Zhu, Shou-Fei; Zhou, Qi-Lin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 23 |
| Pages of publication | 7697 - 7700 |
| a | 10.286 ± 0.003 Å |
| b | 10.706 ± 0.002 Å |
| c | 11.1417 ± 0.0004 Å |
| α | 66.363 ± 0.018° |
| β | 64.94 ± 0.02° |
| γ | 88.2 ± 0.03° |
| Cell volume | 1003.9 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0261 |
| Residual factor for significantly intense reflections | 0.0247 |
| Weighted residual factors for significantly intense reflections | 0.0583 |
| Weighted residual factors for all reflections included in the refinement | 0.0611 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| 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. |
4131293.cif |
| 241525 | 2019-11-25 | cif/ Adding structures of 4131293 via cif-deposit CGI script. |
4131293.cif |
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Users of the data should acknowledge the original authors of the
structural data.