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Information card for entry 7118663
Preview
| Coordinates | 7118663.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H8 F2 O2 |
|---|---|
| Calculated formula | C14 H8 F2 O2 |
| SMILES | O(c1c2c(c3c(C2=O)cc(F)c(F)c3)ccc1)C |
| Title of publication | Chelation-assisted Pd-catalysed ortho-selective oxidative C-H/C-H cross-coupling of aromatic carboxylic acids with arenes and intramolecular Friedel-Crafts acylation: one-pot formation of fluorenones. |
| Authors of publication | Sun, Denan; Li, Bijin; Lan, Jingbo; Huang, Quan; You, Jingsong |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 18 |
| Pages of publication | 3635 - 3638 |
| a | 7.2744 ± 0.0003 Å |
| b | 11.9968 ± 0.0005 Å |
| c | 12.4989 ± 0.0006 Å |
| α | 90° |
| β | 99.099 ± 0.004° |
| γ | 90° |
| Cell volume | 1077.05 ± 0.08 Å3 |
| Cell temperature | 285.16 ± 0.1 K |
| Ambient diffraction temperature | 285.16 ± 0.1 K |
| Number of distinct elements | 4 |
| 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 | 0.0654 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.1468 |
| Weighted residual factors for all reflections included in the refinement | 0.1597 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7118663.cif |
| 177644 | 2016-03-05 | cif/ Updating files of 7118662, 7118663 Original log message: Adding full bibliography for 7118662--7118663.cif. |
7118663.cif |
| 175249 | 2016-01-29 | cif/ Adding structures of 7118662, 7118663 via cif-deposit CGI script. |
7118663.cif |
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Users of the data should acknowledge the original authors of the
structural data.