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Information card for entry 1548611
Preview
| Coordinates | 1548611.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H13 N3 O3 S2 |
|---|---|
| Calculated formula | C17 H13 N3 O3 S2 |
| SMILES | S1C(SCC1)=C(/N=N/c1ccc(N(=O)=O)cc1)C(=O)c1ccccc1 |
| 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 | 4.0165 ± 0.0007 Å |
| b | 23.916 ± 0.003 Å |
| c | 17.104 ± 0.002 Å |
| α | 90° |
| β | 94.419 ± 0.013° |
| γ | 90° |
| Cell volume | 1638.1 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0862 |
| Residual factor for significantly intense reflections | 0.0663 |
| Weighted residual factors for significantly intense reflections | 0.1636 |
| Weighted residual factors for all reflections included in the refinement | 0.1751 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 204778 (current) | 2018-01-06 | cif/ Adding structures of 1548610, 1548611 via cif-deposit CGI script. |
1548611.cif |
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Users of the data should acknowledge the original authors of the
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