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Information card for entry 4119562
Preview
| Coordinates | 4119562.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H9 Br F N O2 |
|---|---|
| Calculated formula | C10 H9 Br F N O2 |
| SMILES | Br\C(C(=O)OC)=C/Nc1cccc(F)c1 |
| Title of publication | Palladium-Catalyzed Intermolecular Dehydrogenative Aminohalogenation of Alkenes under Molecular Oxygen: An Approach to Brominated Enamines |
| Authors of publication | Xiaochen Ji; Huawen Huang; Wanqing Wu; Huanfeng Jiang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 5286 - 5289 |
| a | 35.579 ± 0.007 Å |
| b | 4.6135 ± 0.0009 Å |
| c | 12.995 ± 0.003 Å |
| α | 90° |
| β | 105.18 ± 0.03° |
| γ | 90° |
| Cell volume | 2058.6 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0955 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.0965 |
| Weighted residual factors for all reflections included in the refinement | 0.1219 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4119562.cif |
| 178966 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/95. |
4119562.cif |
| 103722 | 2014-03-06 | cif/ Adding structures of 4119562 via cif-deposit CGI script. |
4119562.cif |
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Users of the data should acknowledge the original authors of the
structural data.