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Information card for entry 1548529
Preview
| Coordinates | 1548529.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H31 Cl2 N |
|---|---|
| Calculated formula | C22 H31 Cl2 N |
| SMILES | ClCCCC[C@@H](CC[NH+](Cc1ccccc1)Cc1ccccc1)C.[Cl-] |
| Title of publication | A direct approach to amines with remote stereocenters by enantioselective CuH-catalysed reductive relay hydroamination |
| Authors of publication | Shaolin Zhu; Nootaree Niljianskul; Stephen L. Buchwald |
| Journal of publication | Nature Chemistry |
| Year of publication | 2016 |
| Journal volume | 8 |
| Pages of publication | 144 - 150 |
| a | 6.7424 ± 0.0005 Å |
| b | 17.1958 ± 0.0014 Å |
| c | 9.2973 ± 0.0007 Å |
| α | 90° |
| β | 102.425 ± 0.0017° |
| γ | 90° |
| Cell volume | 1052.69 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0351 |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for significantly intense reflections | 0.0801 |
| Weighted residual factors for all reflections included in the refinement | 0.0821 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 204449 (current) | 2017-12-21 | cif/ Adding structures of 1548529 via cif-deposit CGI script. |
1548529.cif |
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