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Information card for entry 4033087
Preview
| Coordinates | 4033087.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H21 O2 P S |
|---|---|
| Calculated formula | C27 H21 O2 P S |
| SMILES | P(=S)(c1ccccc1)(c1ccccc1)c1oc2c(c1c1ccccc1)ccc(OC)c2 |
| Title of publication | Synthesis of 3-Arylbenzofuran-2-ylphosphines via Rhodium-Catalyzed Redox-Neutral C-H Activation and Their Applications in Palladium-Catalyzed Cross-Coupling of Aryl Chlorides. |
| Authors of publication | Wang, Huanan; Wang, Baiquan; Li, Bin |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 18 |
| Pages of publication | 9560 - 9569 |
| a | 16.654 ± 0.005 Å |
| b | 16.844 ± 0.004 Å |
| c | 16.96 ± 0.005 Å |
| α | 90° |
| β | 113.798 ± 0.006° |
| γ | 90° |
| Cell volume | 4353 ± 2 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0345 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0811 |
| Weighted residual factors for all reflections included in the refinement | 0.083 |
| 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 |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4033087.cif |
| 202626 | 2017-11-06 | cif/ Adding structures of 4033084, 4033085, 4033086, 4033087, 4033088, 4033089 via cif-deposit CGI script. |
4033087.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.