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Information card for entry 1555128
Preview
| Coordinates | 1555128.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H17 Br Cl N O4 S |
|---|---|
| Calculated formula | C14 H17 Br Cl N O4 S |
| SMILES | Br[C@H]([C@@H]1N(S(=O)(=O)c2ccc(cc2)C)C(=O)OCC1)CCCl |
| Title of publication | Enantioselective 6-exo-Bromoaminocyclization of Homoallylic N-Tosylcarbamates Catalyzed by a Novel Monophosphine-Sc(OTf)3 Complex. |
| Authors of publication | Liu, Weigang; Pan, Hongjie; Tian, Hua; Shi, Yian |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 16 |
| Pages of publication | 3956 - 3959 |
| a | 9.24 ± 0.005 Å |
| b | 6.262 ± 0.003 Å |
| c | 14.504 ± 0.008 Å |
| α | 90° |
| β | 91.561 ± 0.009° |
| γ | 90° |
| Cell volume | 838.9 ± 0.8 Å3 |
| Cell temperature | 173.15 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0285 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.0644 |
| Weighted residual factors for all reflections included in the refinement | 0.0647 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238339 (current) | 2019-11-24 | cif/ Adding structures of 1555128 via cif-deposit CGI script. |
1555128.cif |
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Users of the data should acknowledge the original authors of the
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