Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4038477
Preview
| Coordinates | 4038477.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H17 F3 N2 O S |
|---|---|
| Calculated formula | C18 H17 F3 N2 O S |
| SMILES | S(c1c(/N=C/N2CCOCC2)cccc1)c1c(cccc1)C(F)(F)F |
| Title of publication | Copper-Catalyzed Three-Component Redox-Neutral Ring Opening of Benzothiazoles to 1-Amino-<i>N</i>-(2-(phenylthio)phenyl)methanimine. |
| Authors of publication | Zheng, Nian; Liu, Ce; Ding, Ya-Nan; Shi, Wei-Yu; Zhang, Bo-Sheng; Liang, Yong-Min |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| Journal volume | 85 |
| Journal issue | 12 |
| Pages of publication | 7666 - 7673 |
| a | 7.56093 ± 0.00016 Å |
| b | 10.6632 ± 0.0002 Å |
| c | 22.1615 ± 0.0005 Å |
| α | 90° |
| β | 91.968 ± 0.002° |
| γ | 90° |
| Cell volume | 1785.69 ± 0.06 Å3 |
| Cell temperature | 290.73 ± 0.1 K |
| Ambient diffraction temperature | 290.73 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.046 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.1036 |
| Weighted residual factors for all reflections included in the refinement | 0.1095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
4038477.cif |
| 253747 | 2020-07-04 | cif/ Updating files of 4038476, 4038477, 4038478 Original log message: Adding full bibliography for 4038476--4038478.cif. |
4038477.cif |
| 253069 | 2020-06-11 | cif/ Adding structures of 4038477 via cif-deposit CGI script. |
4038477.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.