Information card for entry 2244097

Structure parameters

• 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 ų
• 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