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Information card for entry 1554887
Preview
| Coordinates | 1554887.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | ca180213 |
|---|---|
| Formula | C13 H15 Br Cl N O3 |
| Calculated formula | C13 H15 Br Cl N O3 |
| SMILES | Brc1ccc(NC(=O)OC[C@@H]2O[C@H]2C[C@H](Cl)C)cc1 |
| Title of publication | Stereochemical studies of the opening of chloro vinyl epoxides: cyclic chloronium ions as intermediates. |
| Authors of publication | Shemet, Andrej; Sarlah, David; Carreira, Erick M. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 8 |
| Pages of publication | 1878 - 1881 |
| a | 4.8035 ± 0.0006 Å |
| b | 8.2644 ± 0.001 Å |
| c | 18.363 ± 0.002 Å |
| α | 90° |
| β | 94.441 ± 0.003° |
| γ | 90° |
| Cell volume | 726.79 ± 0.15 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 99.99 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0354 |
| Residual factor for significantly intense reflections | 0.0267 |
| Weighted residual factors for significantly intense reflections | 0.0424 |
| Weighted residual factors for all reflections included in the refinement | 0.044 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.948 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238180 (current) | 2019-11-24 | cif/ Adding structures of 1554887 via cif-deposit CGI script. |
1554887.cif |
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