Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7126354
Preview
| Coordinates | 7126354.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H17 N3 S |
|---|---|
| Calculated formula | C20 H17 N3 S |
| SMILES | S(c1ccc(NC)cc1)c1n2ccccc2nc1c1ccccc1 |
| Title of publication | Catalyst and additive-free oxidative dual C-H sulfenylation of imidazoheterocycles with elemental sulfur using DMSO as a solvent and an oxidant. |
| Authors of publication | Guo, Tao; Wei, Xu-Ning; Zhang, Miao; Liu, Yu; Zhu, Li-Min; Zhao, Yun-Hui |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 43 |
| Pages of publication | 5751 - 5754 |
| a | 8.0283 ± 0.0005 Å |
| b | 10.563 ± 0.0007 Å |
| c | 19.1653 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1625.27 ± 0.18 Å3 |
| Cell temperature | 194 ± 2 K |
| Ambient diffraction temperature | 194 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1179 |
| Residual factor for significantly intense reflections | 0.1178 |
| Weighted residual factors for significantly intense reflections | 0.2958 |
| Weighted residual factors for all reflections included in the refinement | 0.2959 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | cukα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7126354.cif |
| 252696 | 2020-06-05 | cif/ Updating files of 7126353, 7126354 Original log message: Adding full bibliography for 7126353--7126354.cif. |
7126354.cif |
| 250472 | 2020-04-08 | cif/ Adding structures of 7126353, 7126354 via cif-deposit CGI script. |
7126354.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.