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Information card for entry 1507845
Preview
| Coordinates | 1507845.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H21 Br N O3 |
|---|---|
| Calculated formula | C22 H20 Br N O3 |
| SMILES | Brc1ccc(C(=O)OC[C@H](c2ccccc2)Nc2ccc(cc2)OC)cc1 |
| Title of publication | Chiral phosphoric acid catalyzed enantioselective transfer deuteration of ketimines by use of benzothiazoline as a deuterium donor: synthesis of optically active deuterated amines. |
| Authors of publication | Sakamoto, Tsubasa; Mori, Keiji; Akiyama, Takahiko |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 13 |
| Pages of publication | 3312 - 3315 |
| a | 13.467 ± 0.007 Å |
| b | 5.711 ± 0.003 Å |
| c | 13.534 ± 0.007 Å |
| α | 90° |
| β | 113.897 ± 0.005° |
| γ | 90° |
| Cell volume | 951.7 ± 0.9 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1254 |
| Residual factor for significantly intense reflections | 0.0827 |
| Weighted residual factors for significantly intense reflections | 0.1922 |
| Weighted residual factors for all reflections included in the refinement | 0.2236 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
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