Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1555010
Preview
| Coordinates | 1555010.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H14 Cl F O S |
|---|---|
| Calculated formula | C22 H14 Cl F O S |
| SMILES | c1(ccc(cc1)SC1=C(c2c(C1=O)cc(cc2)F)c1ccc(cc1)C)Cl |
| Title of publication | Metal-free cascade rearrangement/radical addition/oxidative C–H annulation of propargyl alcohols with sodium sulfinates: access to 2-sulfenylindenones |
| Authors of publication | Liu, Changqing; Wang, Bo; Guo, Ziyi; Zhang, Jitan; Xie, Meihua |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 15 |
| Pages of publication | 2796 |
| a | 7.3464 ± 0.0002 Å |
| b | 8.5371 ± 0.0003 Å |
| c | 15.0907 ± 0.0005 Å |
| α | 95.337 ± 0.001° |
| β | 91.518 ± 0.001° |
| γ | 104.361 ± 0.001° |
| Cell volume | 911.69 ± 0.05 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0517 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1053 |
| Weighted residual factors for all reflections included in the refinement | 0.1133 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| 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. |
1555010.cif |
| 238269 | 2019-11-24 | cif/ Adding structures of 1555009, 1555010 via cif-deposit CGI script. |
1555010.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.