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Information card for entry 1554894
Preview
| Coordinates | 1554894.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (5R)-2,5-dichlorohexane-1,3-diol |
|---|---|
| Formula | C6 H12 Cl2 O2 |
| Calculated formula | C6 H12 Cl2 O2 |
| SMILES | Cl[C@H]([C@@H](O)C[C@H](Cl)C)CO |
| 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 | 4.9886 ± 0.0007 Å |
| b | 19.578 ± 0.003 Å |
| c | 9.0155 ± 0.0013 Å |
| α | 90° |
| β | 92.03 ± 0.003° |
| γ | 90° |
| Cell volume | 880 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0203 |
| Residual factor for significantly intense reflections | 0.019 |
| Weighted residual factors for significantly intense reflections | 0.0479 |
| Weighted residual factors for all reflections included in the refinement | 0.0484 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1554894.cif |
| 238184 | 2019-11-24 | cif/ Adding structures of 1554894 via cif-deposit CGI script. |
1554894.cif |
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Users of the data should acknowledge the original authors of the
structural data.