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Information card for entry 4130350
Preview
| Coordinates | 4130350.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H16 O S |
|---|---|
| Calculated formula | C23 H16 O S |
| SMILES | S(c1c(ccc2c1cccc2)C(=O)c1ccccc1)c1ccccc1 |
| Title of publication | Cleavage of the C(O)-S Bond of Thioesters by Palladium/Norbornene/Copper Cooperative Catalysis: An Efficient Synthesis of 2-(Arylthio)aryl Ketones. |
| Authors of publication | Sun, Fenggang; Li, Miao; He, Congfa; Wang, Bin; Li, Bin; Sui, Xianwei; Gu, Zhenhua |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 24 |
| Pages of publication | 7456 - 7459 |
| a | 9.9347 ± 0.0005 Å |
| b | 10.2489 ± 0.0006 Å |
| c | 10.6994 ± 0.0005 Å |
| α | 63.651 ± 0.005° |
| β | 67.294 ± 0.005° |
| γ | 70.262 ± 0.005° |
| Cell volume | 882.14 ± 0.09 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 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 | 0.0383 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.1014 |
| Weighted residual factors for all reflections included in the refinement | 0.1023 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4130350.cif |
| 240813 | 2019-11-25 | cif/ Adding structures of 4130350 via cif-deposit CGI script. |
4130350.cif |
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Users of the data should acknowledge the original authors of the
structural data.