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Information card for entry 4105251
Preview
Coordinates | 4105251.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C6 H11 Cl3 O2 |
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Calculated formula | C6 H11 Cl3 O2 |
SMILES | Cl[C@H]([C@@H](O)CO)[C@@H](Cl)[C@H](Cl)C.Cl[C@@H]([C@H](O)CO)[C@H](Cl)[C@@H](Cl)C |
Title of publication | Conformational and Configurational Analysis in the Study and Synthesis of Chlorinated Natural Products |
Authors of publication | Christian Nilewski; Roger W. Geisser; Marc-Olivier Ebert; Erick M. Carreira |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2009 |
Journal volume | 131 |
Pages of publication | 15866 - 15876 |
a | 19.6489 ± 0.0006 Å |
b | 5.0979 ± 0.0002 Å |
c | 20.4002 ± 0.0006 Å |
α | 90° |
β | 111.962 ± 0.002° |
γ | 90° |
Cell volume | 1895.16 ± 0.11 Å3 |
Cell temperature | 223 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0789 |
Residual factor for significantly intense reflections | 0.0597 |
Weighted residual factors for significantly intense reflections | 0.1502 |
Weighted residual factors for all reflections included in the refinement | 0.1751 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.148 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/4105251.html
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Users of the data should acknowledge the original authors of the
structural data.