Information card for entry 2018561

Structure parameters

• Common name: NS9544.1320
• Chemical name: (1<i>S</i>,5<i>R</i>)-3-(1-benzothiophen-2-yl)-8-azoniabicyclo[3.2.1]oct-2-ene acetate
• Formula: C17 H19 N O2 S
• Calculated formula: C17 H19 N O2 S
• Title of publication: Enantiomerically pure (1<i>S</i>,5<i>R</i>) and racemic 3-(1-benzothiophen-2-yl)-8-azoniabicyclo[3.2.1]oct-2-ene acetate
• Authors of publication: Frøstrup, Brian; Peters, Dan; Bond, Andrew D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o298 - o301
• a: 9.0244 ± 0.0002 Å
• b: 9.7278 ± 0.0002 Å
• c: 9.7492 ± 0.0002 Å
• α: 92.9699 ± 0.001°
• β: 107.457 ± 0.001°
• γ: 107.551 ± 0.0009°
• Cell volume: 768.85 ± 0.03 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes