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Information card for entry 4106190
Preview
Coordinates | 4106190.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H17 Cl2 N O5 |
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Calculated formula | C18 H17 Cl2 N O5 |
SMILES | Cl[C@H](COCc1ccccc1)[C@H](Cl)COC(=O)c1ccc(N(=O)=O)cc1 |
Title of publication | Enantioselective Dichlorination of Allylic Alcohols |
Authors of publication | K. C. Nicolaou; Nicholas L. Simmons; Yongcheng Ying; Philipp M. Heretsch; Jason S. Chen |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2011 |
Journal volume | 133 |
Pages of publication | 8134 - 8137 |
a | 4.945 ± 0.001 Å |
b | 6.6101 ± 0.0013 Å |
c | 14.853 ± 0.003 Å |
α | 88.98 ± 0.03° |
β | 81.05 ± 0.03° |
γ | 77.28 ± 0.03° |
Cell volume | 467.75 ± 0.18 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0334 |
Residual factor for significantly intense reflections | 0.0321 |
Weighted residual factors for significantly intense reflections | 0.0774 |
Weighted residual factors for all reflections included in the refinement | 0.0785 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
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/4106190.html
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