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Information card for entry 1540590
Preview
| Coordinates | 1540590.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H7 F O2 |
|---|---|
| Calculated formula | C15 H7 F O2 |
| SMILES | Fc1c2oc(=O)cc3c2c(cc1)c1ccccc31 |
| Title of publication | Palladium Catalyzed C-I and Vicinal C-H Dual Activation of Diaryliodonium Salts for Diarylation: Synthesis of 4,5-Benzocoumarins. |
| Authors of publication | Wu, Xunshen; Yang, Yang; Han, Jianwei; Wang, Limin |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 22 |
| Pages of publication | 5654 - 5657 |
| a | 7.2431 ± 0.0002 Å |
| b | 9.1369 ± 0.0003 Å |
| c | 9.4709 ± 0.0003 Å |
| α | 67.245 ± 0.001° |
| β | 89.096 ± 0.001° |
| γ | 67.767 ± 0.001° |
| Cell volume | 528.73 ± 0.03 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0411 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.1035 |
| Weighted residual factors for all reflections included in the refinement | 0.1091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 170739 (current) | 2015-12-06 | cif/ Adding structures of 1540590 via cif-deposit CGI script. |
1540590.cif |
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Users of the data should acknowledge the original authors of the
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