Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554857
Preview
| Coordinates | 1554857.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H20 O3 S |
|---|---|
| Calculated formula | C19 H20 O3 S |
| SMILES | S(=O)(=O)(CC1(C(=O)CCC1)c1ccccc1)c1ccc(cc1)C |
| Title of publication | Photoredox-catalyzed sulfonylation of alkenylcyclobutanols with the insertion of sulfur dioxide through semipinacol rearrangement |
| Authors of publication | He, Fu-Sheng; Wu, Youqian; Li, Xiaofang; Xia, Hongguang; Wu, Jie |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 11 |
| Pages of publication | 1873 |
| a | 6.9512 ± 0.0002 Å |
| b | 8.6039 ± 0.0003 Å |
| c | 15.1128 ± 0.0004 Å |
| α | 102.337 ± 0.001° |
| β | 92.466 ± 0.001° |
| γ | 108.002 ± 0.001° |
| Cell volume | 833.95 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.044 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1121 |
| Weighted residual factors for all reflections included in the refinement | 0.1148 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.34138 Å |
| Diffraction radiation type | GaKα |
| 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. |
1554857.cif |
| 238154 | 2019-11-24 | cif/ Adding structures of 1554857 via cif-deposit CGI script. |
1554857.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.