Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4034912
Preview
| Coordinates | 4034912.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H22 N2 O3 S |
|---|---|
| Calculated formula | C20 H22 N2 O3 S |
| SMILES | S(=O)(=O)(NC1c2n(c3c(c2CCC1)cccc3)COC)c1ccccc1 |
| Title of publication | Iodine-Catalyzed C-H Amidation and Imination at the 2α-Position of 2,3-Disubstituted Indoles with Chloramine Salts. |
| Authors of publication | Liu, Xiaozu; Zhou, Yuxiang; Yang, Zhongqin; Li, Qin; Zhao, Liang; Liu, Peijun |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 8 |
| Pages of publication | 4665 - 4673 |
| a | 26.6839 ± 0.001 Å |
| b | 26.6839 ± 0.001 Å |
| c | 10.228 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7282.6 ± 0.6 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.0805 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.1239 |
| Weighted residual factors for all reflections included in the refinement | 0.1373 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| 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 |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4034912.cif |
| 226427 | 2019-11-11 | cif/ Adding structures of 4034912 via cif-deposit CGI script. |
4034912.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.