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Information card for entry 1554902
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Coordinates | 1554902.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (3S,4R)-2,4-dichlorohexane-1,3-diol |
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Formula | C6 H12 Cl2 O2 |
Calculated formula | C6 H12 Cl2 O2 |
SMILES | Cl[C@H]([C@@H](O)[C@H](Cl)CC)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 | 5.8932 ± 0.0006 Å |
b | 9.8358 ± 0.001 Å |
c | 14.7998 ± 0.0015 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 857.86 ± 0.15 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 99.98 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0179 |
Residual factor for significantly intense reflections | 0.0172 |
Weighted residual factors for significantly intense reflections | 0.0441 |
Weighted residual factors for all reflections included in the refinement | 0.0445 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1554902.html
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Users of the data should acknowledge the original authors of the
structural data.