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Information card for entry 7056251
Preview
| Coordinates | 7056251.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1-(4-hydroxyphenyl)ethan-2-(4-fluorophenyl)-1-one |
|---|---|
| Formula | C14 H11 F O2 |
| Calculated formula | C14 H11 F O2 |
| SMILES | Fc1ccc(cc1)CC(=O)c1ccc(O)cc1 |
| Title of publication | Selective Hydration of Asymmetric Internal Aryl Alkynes without Directing Groups to α-Aryl Ketones over Cu-based catalyst |
| Authors of publication | Mei, Qingqing; Liu, Huizhen; Hou, Minqiang; Liu, Hangyu; Han, Buxing |
| Journal of publication | New J. Chem. |
| Year of publication | 2017 |
| a | 7.94 ± 0.002 Å |
| b | 16.998 ± 0.005 Å |
| c | 8.091 ± 0.002 Å |
| α | 90° |
| β | 90.287 ± 0.005° |
| γ | 90° |
| Cell volume | 1092 ± 0.5 Å3 |
| Cell temperature | 173.15 K |
| Ambient diffraction temperature | 173.15 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 | 0.0527 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.1162 |
| Weighted residual factors for all reflections included in the refinement | 0.1178 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.128 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 197034 (current) | 2017-05-30 | cif/ Adding structures of 7056251 via cif-deposit CGI script. |
7056251.cif |
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