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Information card for entry 4031921
Preview
| Coordinates | 4031921.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H13 Br Cl N |
|---|---|
| Calculated formula | C11 H13 Br Cl N |
| SMILES | Brc1ccc(cc1)[C@H]1NCC[C@@H](Cl)C1.Brc1ccc(cc1)[C@@H]1NCC[C@H](Cl)C1 |
| Title of publication | Synergistic Effect of the TiCl4/p-TsOH Promoter System on the Aza-Prins Cyclization. |
| Authors of publication | Durel, Vianney; Lalli, Claudia; Roisnel, Thierry; Weghe, Pierre van de |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 3 |
| Pages of publication | 849 - 859 |
| a | 5.4944 ± 0.0006 Å |
| b | 17.8095 ± 0.0014 Å |
| c | 23.213 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2271.5 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P c a n |
| Hall space group symbol | -P 2n 2c |
| Residual factor for all reflections | 0.0896 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.0892 |
| Weighted residual factors for all reflections included in the refinement | 0.1052 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.975 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4031921.cif |
| 177258 | 2016-03-04 | cif/ Adding structures of 4031921 via cif-deposit CGI script. |
4031921.cif |
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Users of the data should acknowledge the original authors of the
structural data.