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Information card for entry 7118341
Preview
| Coordinates | 7118341.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H22 O |
|---|---|
| Calculated formula | C16 H22 O |
| SMILES | O=C1CCC[C@H]([C@@H]1c1ccccc1)CCCC.O=C1CCC[C@@H]([C@H]1c1ccccc1)CCCC |
| Title of publication | A Cu-mediated one-pot Michael addition/α-arylation strategy using a diaryliodonium salt: a direct and efficient approach to α-aryl-β-substituted cyclic ketone scaffolds. |
| Authors of publication | Pan, Jin-Long; Chen, Tao; Zhang, Zhi-Qiang; Li, Yi-Fan; Zhang, Xiao-Ming; Zhang, Fu-Min |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 11 |
| Pages of publication | 2382 - 2385 |
| a | 5.6982 ± 0.0003 Å |
| b | 18.9135 ± 0.001 Å |
| c | 13.0889 ± 0.0007 Å |
| α | 90° |
| β | 95.097 ± 0.005° |
| γ | 90° |
| Cell volume | 1405.05 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0608 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.1454 |
| Weighted residual factors for all reflections included in the refinement | 0.1596 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118341.cif |
| 276353 | 2022-06-28 | cif/7/11/83/ Removed the '_chemical_name_systematic' data item that had an incorrect value from entry 7118341. |
7118341.cif |
| 175890 | 2016-02-04 | cif/ Updating files of 7118341 Original log message: Adding full bibliography for 7118341.cif. |
7118341.cif |
| 173532 | 2016-01-06 | cif/ Adding structures of 7118341 via cif-deposit CGI script. |
7118341.cif |
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