Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1558969
Preview
| Coordinates | 1558969.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H16 O5 S |
|---|---|
| Calculated formula | C18 H16 O5 S |
| SMILES | S1(=O)Cc2c(ccc(C(=O)OC)c2)c2ccc(C(=O)OC)cc2C1 |
| Title of publication | Lewis Acid-Assisted Ir(III) Reductive Elimination Enables Construction of Seven-Membered-Ring Sulfoxides |
| Authors of publication | He, Chuan; Yang, Wu; Li, Yingzi; Zhu, Jiefeng; Liu, Wentan; Ke, Jie |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 4.9916 ± 0.0003 Å |
| b | 12.1921 ± 0.0006 Å |
| c | 13.9226 ± 0.0008 Å |
| α | 69.159 ± 0.002° |
| β | 87.173 ± 0.002° |
| γ | 79.345 ± 0.002° |
| Cell volume | 778.09 ± 0.08 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0468 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0906 |
| Weighted residual factors for all reflections included in the refinement | 0.0956 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| 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 |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1558969.cif |
| 255884 | 2020-09-04 | cif/ Adding structures of 1558966, 1558967, 1558968, 1558969, 1558970, 1558971, 1558972, 1558973 via cif-deposit CGI script. |
1558969.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.