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Information card for entry 1548610
Preview
| Coordinates | 1548610.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H14 O S2 |
|---|---|
| Calculated formula | C17 H14 O S2 |
| SMILES | S1C(=C(C(=O)c2ccccc2)c2ccccc2)SCC1 |
| Title of publication | Photoredox-Catalyzed C-H Arylation of Internal Alkenes to Tetrasubstituted Alkenes: Synthesis of Tamoxifen. |
| Authors of publication | Wang, Quannan; Yang, Xiaoge; Wu, Ping; Yu, Zhengkun |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 22 |
| Pages of publication | 6248 - 6251 |
| a | 9.5414 ± 0.0008 Å |
| b | 17.3999 ± 0.0011 Å |
| c | 9.7984 ± 0.0008 Å |
| α | 90° |
| β | 116.714 ± 0.011° |
| γ | 90° |
| Cell volume | 1453.1 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0538 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.0909 |
| Weighted residual factors for all reflections included in the refinement | 0.0996 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1548610.cif |
| 204778 | 2018-01-06 | cif/ Adding structures of 1548610, 1548611 via cif-deposit CGI script. |
1548610.cif |
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Users of the data should acknowledge the original authors of the
structural data.