Information card for entry 2244096

Structure parameters

• 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 ų
• 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