Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4131292
Preview
| Coordinates | 4131292.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H19 N O4 S |
|---|---|
| Calculated formula | C24 H19 N O4 S |
| SMILES | S(=O)(=O)(N1[C@H]2[C@]3([C@H](C(=O)OC3)c3c2cccc3)c2c1cccc2)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 | 8.3434 ± 0.001 Å |
| b | 9.7391 ± 0.0011 Å |
| c | 24.416 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1984 ± 0.4 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 | 0.0384 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0746 |
| Weighted residual factors for all reflections included in the refinement | 0.0768 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71075 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. |
4131292.cif |
| 241524 | 2019-11-25 | cif/ Adding structures of 4131292 via cif-deposit CGI script. |
4131292.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.