Information card for entry 2221550

Structure parameters

• Chemical name: (1<i>S</i>,5<i>R</i>)-1-(4-Fluorophenyl)-3-azoniabicyclo[3.1.0]hexane chloride
• Formula: C11 H13 Cl F N
• Calculated formula: C11 H13 Cl F N
• SMILES: [Cl-].Fc1ccc([C@]23C[NH2+]C[C@H]2C3)cc1
• Title of publication: (1<i>S</i>,5<i>R</i>)-1-(4-Fluorophenyl)-3-azoniabicyclo[3.1.0]hexane chloride
• Authors of publication: Görbitz, Carl Henrik; Hansen, Tore; Vestli, Kristian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o677
• a: 6.9146 ± 0.001 Å
• b: 7.8048 ± 0.0011 Å
• c: 19.448 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1049.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0259
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes