Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7157799
Preview
| Coordinates | 7157799.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H21 N O2 S2 |
|---|---|
| Calculated formula | C22 H21 N O2 S2 |
| SMILES | S(=O)(=O)(/N=C(/SCc1ccccc1)Cc1ccccc1)c1ccc(cc1)C |
| Title of publication | A facile access to <i>N</i>-sulfonylthioimidates and their use for the transformation to 3,4-dihydroquinazolines. |
| Authors of publication | Wu, Jia-Yu; Liao, Wei-Jr; Lin, Xiu-Yi; Liang, Chien-Fu |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2020 |
| Journal volume | 18 |
| Journal issue | 43 |
| Pages of publication | 8881 - 8885 |
| a | 8.0525 ± 0.0005 Å |
| b | 15.8806 ± 0.001 Å |
| c | 15.2504 ± 0.001 Å |
| α | 90° |
| β | 94.189 ± 0.002° |
| γ | 90° |
| Cell volume | 1945 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150.15 K |
| Number of distinct elements | 5 |
| 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 | 0.0382 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0869 |
| Weighted residual factors for all reflections included in the refinement | 0.1018 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
| Diffraction radiation wavelength | 0.71076 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259563 (current) | 2020-12-05 | cif/ Adding structures of 7157799 via cif-deposit CGI script. |
7157799.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.