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Information card for entry 1554890
Preview
| Coordinates | 1554890.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (2R,4R,5R)-2,5-dichlorohexane-1,3-diyl bis((4-bromophenyl)carbamate) |
|---|---|
| Formula | C13 H16 Br Cl2 N O3 |
| Calculated formula | C13 H16 Br Cl2 N O3 |
| SMILES | Brc1ccc(NC(=O)OC[C@@H](Cl)[C@H](O)C[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 | 10.669 ± 0.003 Å |
| b | 4.7706 ± 0.0014 Å |
| c | 15.964 ± 0.005 Å |
| α | 90° |
| β | 107.952 ± 0.004° |
| γ | 90° |
| Cell volume | 773 ± 0.4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0266 |
| Residual factor for significantly intense reflections | 0.0214 |
| Weighted residual factors for significantly intense reflections | 0.039 |
| Weighted residual factors for all reflections included in the refinement | 0.0399 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.899 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554890.cif |
| 238182 | 2019-11-24 | cif/ Adding structures of 1554890 via cif-deposit CGI script. |
1554890.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.