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Information card for entry 2244096
Preview
| Coordinates | 2244096.cif |
|---|---|
| Structure factors | 2244096.hkl |
| Original IUCr paper | HTML |
| Common name | <i>N</i>-Benzylcinchonidinium bromide |
|---|---|
| Chemical name | (<i>R</i>)-[(2<i>S</i>,4<i>S</i>,5<i>R</i>)-1-Benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl](quinolin-4-yl)methanol bromide |
| Formula | C26 H29 Br N2 O |
| Calculated formula | C26 H29 Br N2 O |
| SMILES | [Br-].O[C@H](c1c2ccccc2ncc1)[C@H]1[N+]2(C[C@@H]([C@H](C1)CC2)C=C)Cc1ccccc1 |
| Title of publication | Crystal structures of anhydrous and hydrated <i>N</i>-benzylcinchonidinium bromide |
| Authors of publication | Janzen, Daron E.; Butler, Maya S.; Reinheimer, Eric W. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 6 |
| a | 11.2574 ± 0.0007 Å |
| b | 8.8445 ± 0.0005 Å |
| c | 11.9039 ± 0.0009 Å |
| α | 90° |
| β | 110.126 ± 0.008° |
| γ | 90° |
| Cell volume | 1112.85 ± 0.14 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0615 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.0777 |
| Weighted residual factors for all reflections included in the refinement | 0.0844 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275504 (current) | 2022-05-18 | cif/ hkl/ Adding structures of 2244096, 2244097 via cif-deposit CGI script. |
2244096.cif 2244096.hkl |
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Users of the data should acknowledge the original authors of the
structural data.