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Information card for entry 4131290
Preview
| Coordinates | 4131290.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H23 I N2 O2 |
|---|---|
| Calculated formula | C25 H23 I N2 O2 |
| SMILES | Ic1c([C@H]2[C@]3([C@@H](N(C2=O)Cc2ccccc2)Nc2c3cccc2)CCO)cccc1 |
| 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 | 8.04752 ± 0.00015 Å |
| b | 8.79412 ± 0.00014 Å |
| c | 15.1588 ± 0.0003 Å |
| α | 90° |
| β | 97.0754 ± 0.0017° |
| γ | 90° |
| Cell volume | 1064.63 ± 0.03 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113.15 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 | 0.0359 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0904 |
| Weighted residual factors for all reflections included in the refinement | 0.0915 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| 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 |
|---|---|---|---|
| 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. |
4131290.cif |
| 241522 | 2019-11-25 | cif/ Adding structures of 4131290 via cif-deposit CGI script. |
4131290.cif |
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Users of the data should acknowledge the original authors of the
structural data.