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Information card for entry 4129368
Preview
| Coordinates | 4129368.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H16 O S2 |
|---|---|
| Calculated formula | C26 H16 O S2 |
| SMILES | O=C1c2c([C@@]3(c4c(C(=C3c3cccs3)c3cccs3)cccc4)C=C1)cccc2 |
| Title of publication | Palladium-Catalyzed Dynamic Kinetic Asymmetric Transformation of Racemic Biaryls: Axial-to-Central Chirality Transfer. |
| Authors of publication | Yang, Liu; Zheng, Huayu; Luo, Lei; Nan, Jiang; Liu, Jingjing; Wang, Yaoyu; Luan, Xinjun |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 15 |
| Pages of publication | 4876 - 4879 |
| a | 9.0153 ± 0.0009 Å |
| b | 10.5421 ± 0.001 Å |
| c | 21.135 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2008.7 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0586 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1215 |
| Weighted residual factors for all reflections included in the refinement | 0.1349 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.816 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4129368.cif |
| 240095 | 2019-11-25 | cif/ Adding structures of 4129368 via cif-deposit CGI script. |
4129368.cif |
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Users of the data should acknowledge the original authors of the
structural data.