Information card for entry 2018560

Structure parameters

• Chemical name: racemic 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
• SMILES: s1c2ccccc2cc1C1=C[C@@H]2[NH2+][C@H](C1)CC2.[O-]C(=O)C.s1c2ccccc2cc1C1=C[C@H]2[NH2+][C@@H](C1)CC2.[O-]C(=O)C
• 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: 13.316 ± 0.003 Å
• b: 14.195 ± 0.003 Å
• c: 9.02 ± 0.002 Å
• α: 90°
• β: 115.775 ± 0.011°
• γ: 90°
• Cell volume: 1535.3 ± 0.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes