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Information card for entry 1545230
Preview
| Coordinates | 1545230.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H14 F N O |
|---|---|
| Calculated formula | C17 H14 F N O |
| SMILES | Fc1ccc(C2=Cc3c(cccc3)CN2C(=O)C)cc1 |
| Title of publication | One Substrate, Two Modes of C-H Functionalization: A Metal-Controlled Site-Selectivity Switch in C-H Arylation Reactions. |
| Authors of publication | Tiwari, Virendra Kumar; Kamal, Neha; Kapur, Manmohan |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 1 |
| Pages of publication | 262 - 265 |
| a | 11.204 ± 0.004 Å |
| b | 16.267 ± 0.005 Å |
| c | 7.421 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1352.5 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.1393 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.1425 |
| Weighted residual factors for all reflections included in the refinement | 0.1799 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 191322 (current) | 2017-02-04 | cif/ Adding structures of 1545230 via cif-deposit CGI script. |
1545230.cif |
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