Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7118026
Preview
| Coordinates | 7118026.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H14 Cl2 O S2 |
|---|---|
| Calculated formula | C21 H14 Cl2 O S2 |
| SMILES | S([C@]1(Sc2ccccc2)Cc2c(ccc(Cl)c2)C1=O)c1ccc(Cl)cc1 |
| Title of publication | Catalytic asymmetric sulfenylation to structurally diverse dithioketals |
| Authors of publication | Kui Liao; Feng Zhou; Jin-Sheng Yu; Wei-Ming Gao; Jian Zhou |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 16255 |
| a | 6.8482 ± 0.0004 Å |
| b | 7.9264 ± 0.0004 Å |
| c | 8.7986 ± 0.0005 Å |
| α | 92.069 ± 0.002° |
| β | 99.774 ± 0.002° |
| γ | 96.704 ± 0.002° |
| Cell volume | 466.69 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0319 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.0758 |
| Weighted residual factors for all reflections included in the refinement | 0.0769 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118026.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7118026.cif |
| 169965 | 2015-11-03 | cif/ Adding structures of 7118025, 7118026, 7118027 via cif-deposit CGI script. |
7118026.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.