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Information card for entry 2244097
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| Coordinates | 2244097.cif |
|---|---|
| Structure factors | 2244097.hkl |
| Original IUCr paper | HTML |
| Common name | <i>N</i>-Benzylcinchonidinium bromide sesquihydrate |
|---|---|
| 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 sesquihydrate |
| Formula | C26 H32 Br N2 O2.5 |
| Calculated formula | C26 H32 Br N2 O2.5 |
| SMILES | O.C1[C@@H]([C@H]2CC[N+]1([C@@H](C2)[C@H](O)c1ccnc2c1cccc2)Cc1ccccc1)C=C.O.[Br-] |
| 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 | 9.9254 ± 0.0002 Å |
| b | 9.9254 ± 0.0002 Å |
| c | 47.1267 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4642.62 ± 0.19 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0546 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1091 |
| Weighted residual factors for all reflections included in the refinement | 0.1105 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280578 (current) | 2023-01-25 | cif/2: Fixing a few Z values and formulae |
2244097.cif 2244097.hkl |
| 275504 | 2022-05-18 | cif/ hkl/ Adding structures of 2244096, 2244097 via cif-deposit CGI script. |
2244097.cif 2244097.hkl |
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