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Information card for entry 4131294
Preview
| Coordinates | 4131294.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H25 N O5 S |
|---|---|
| Calculated formula | C31 H25 N O5 S |
| SMILES | S(=O)(=O)(N1[C@@H]2O[C@@H]([C@@]3([C@]2(COC3=O)c2c1cccc2)c1ccccc1)c1ccccc1)c1ccc(cc1)C |
| 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 | 7.4908 ± 0.001 Å |
| b | 16.573 ± 0.0016 Å |
| c | 20.429 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2536.2 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0412 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0886 |
| Weighted residual factors for all reflections included in the refinement | 0.0911 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| 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. |
4131294.cif |
| 241526 | 2019-11-25 | cif/ Adding structures of 4131294 via cif-deposit CGI script. |
4131294.cif |
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Users of the data should acknowledge the original authors of the
structural data.