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Information card for entry 1543155
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Coordinates | 1543155.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H17 Br2 N O3 |
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Calculated formula | C20 H17 Br2 N O3 |
SMILES | Brc1cc(/C=C/[C@H]2[C@@H](N(=O)=O)[C@H](c3cc(Br)ccc3)CC(=O)C2)ccc1 |
Title of publication | “On Water” Organocatalyzed [4 + 2] Cycloaddition of Enones and Nitro Dienes for the Enantioselective Synthesis of Densely Substituted Cyclohexanones |
Authors of publication | Vamisetti, Ganga B.; Chowdhury, Raghunath; Kumar, Mukesh; Ghosh, Sunil K. |
Journal of publication | Organic Letters |
Year of publication | 2016 |
a | 6.04125 ± 0.00016 Å |
b | 9.8526 ± 0.0004 Å |
c | 31.9892 ± 0.0011 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1904.06 ± 0.11 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0766 |
Residual factor for significantly intense reflections | 0.0629 |
Weighted residual factors for significantly intense reflections | 0.1633 |
Weighted residual factors for all reflections included in the refinement | 0.1745 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/1543155.html
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