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Information card for entry 1553120
Preview
| Coordinates | 1553120.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H26 Cl P S |
|---|---|
| Calculated formula | C28 H26 Cl P S |
| SMILES | c1(ccccc1)P(c1ccccc1)c1ccccc1c1c(cccc1SC(C)(C)C)Cl |
| Title of publication | Atroposelective synthesis of axially chiral P,S-ligands based on arynes |
| Authors of publication | Berthelot-Bréhier, Anaïs; Panossian, Armen; Colobert, Françoise; Leroux, Frédéric R. |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2015 |
| Journal volume | 2 |
| Journal issue | 6 |
| Pages of publication | 634 |
| a | 9.4309 ± 0.0003 Å |
| b | 13.5255 ± 0.0004 Å |
| c | 19.3191 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2464.3 ± 0.13 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0529 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.1372 |
| Weighted residual factors for all reflections included in the refinement | 0.1373 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.147 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1553120.cif |
| 233613 | 2019-11-23 | cif/ Adding structures of 1553119, 1553120, 1553121 via cif-deposit CGI script. |
1553120.cif |
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Users of the data should acknowledge the original authors of the
structural data.