Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4032212
Preview
| Coordinates | 4032212.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H6 Cl N O S2 |
|---|---|
| Calculated formula | C11 H6 Cl N O S2 |
| SMILES | S(c1oc2c(ccc(Cl)c2)n1)c1sccc1 |
| Title of publication | Rhodium-Catalyzed Synthesis of Unsymmetric Di(heteroaryl) Sulfides Using Heteroaryl Ethers and S-Heteroaryl Thioesters via Heteroarylthio Exchange. |
| Authors of publication | Arisawa, Mieko; Tazawa, Takeru; Tanii, Saori; Horiuchi, Kiyofumi; Yamaguchi, Masahiko |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 1 |
| Pages of publication | 804 - 810 |
| a | 14.1851 ± 0.0005 Å |
| b | 9.0849 ± 0.0005 Å |
| c | 8.6746 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1117.9 ± 0.12 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.1035 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.1371 |
| Weighted residual factors for all reflections included in the refinement | 0.1993 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.135 |
| Diffraction radiation wavelength | 0.71075 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. |
4032212.cif |
| 193214 | 2017-03-04 | cif/ Adding structures of 4032212 via cif-deposit CGI script. |
4032212.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.