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Information card for entry 4131291
Preview
| Coordinates | 4131291.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H21 N O4 |
|---|---|
| Calculated formula | C22 H21 N O4 |
| SMILES | O=C1OC[C@]23[C@]1([C@H]2N(c1c3cccc1)C(=O)OC(C)(C)C)c1ccccc1 |
| 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 | 10.2122 ± 0.0008 Å |
| b | 10.304 ± 0.001 Å |
| c | 10.7741 ± 0.0012 Å |
| α | 70.18 ± 0.012° |
| β | 62.36 ± 0.01° |
| γ | 86.86 ± 0.015° |
| Cell volume | 937.7 ± 0.2 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 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 | 0.0612 |
| Residual factor for significantly intense reflections | 0.0583 |
| Weighted residual factors for significantly intense reflections | 0.1276 |
| Weighted residual factors for all reflections included in the refinement | 0.1321 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.147 |
| 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. |
4131291.cif |
| 241523 | 2019-11-25 | cif/ Adding structures of 4131291 via cif-deposit CGI script. |
4131291.cif |
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Users of the data should acknowledge the original authors of the
structural data.