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Information card for entry 1543006
Preview
| Coordinates | 1543006.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H24 Br2 F2 |
|---|---|
| Calculated formula | C34 H24 Br2 F2 |
| SMILES | BrCc1c2ccc(cc2c(cc1)c1ccccc1)F.BrCc1ccc(c2cc(ccc12)F)c1ccccc1 |
| Title of publication | Synthesis of 1-Aryltetralins and 1-Arylnaphthalenes via (4 + 2) Annulation of β-Ketosulfones with Styryl Bromides. |
| Authors of publication | Chang, Meng-Yang; Cheng, Yu-Chieh |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 7 |
| Pages of publication | 1682 - 1685 |
| a | 8.29 ± 0.003 Å |
| b | 16.342 ± 0.006 Å |
| c | 39.875 ± 0.012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5402 ± 3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0961 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.0869 |
| Weighted residual factors for all reflections included in the refinement | 0.1015 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| 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. |
1543006.cif |
| 181397 | 2016-04-04 | cif/ Adding structures of 1543006 via cif-deposit CGI script. |
1543006.cif |
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Users of the data should acknowledge the original authors of the
structural data.