Information card for entry 2021280

Structure parameters

• Common name: Cytisinium bromide
• Chemical name: 6-Oxo-7,11-diazatricyclo[7.3.1.0^2,7^]trideca-2,4-dien-11-ium bromide
• Formula: C11 H15 Br N2 O
• Calculated formula: C11 H15 Br N2 O
• SMILES: n12c(=O)cccc1[C@@H]1C[C@H](C2)C[NH2+]C1.[Br-]
• Title of publication: Different cationic forms of (‒)-cytisine in the crystal structures of its simple inorganic salts
• Authors of publication: Owczarzak, Agata; Przybył, Anna K.; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 11
• a: 7.3942 ± 0.0002 Å
• b: 7.3942 ± 0.0002 Å
• c: 17.4657 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 826.99 ± 0.04 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections included in the refinement: 0.0466
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes