Information card for entry 2021282

Structure parameters

• Common name: Cytisinium perchlorate
• Chemical name: 6-Oxo-7,11-diazatricyclo[7.3.1.0^2,7^]trideca-2,4-dien-11-ium perchlorate
• Formula: C11 H15 Cl N2 O5
• Calculated formula: C11 H15 Cl N2 O5
• SMILES: n12c(=O)cccc1[C@@H]1C[C@H](C2)C[NH2+]C1.Cl(=O)(=O)(=O)[O-]
• 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: 6.8719 ± 0.0003 Å
• b: 18.8925 ± 0.0011 Å
• c: 19.1239 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2482.8 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes