Information card for entry 2202841

Structure parameters

• Chemical name: (S)-N-(1-Phenethylpiperidin-1-ium-3-ylmethyl)-N-phenylpropionamide trifluoroacetate
• Formula: C25 H31 F3 N2 O3
• Calculated formula: C25 H31 F3 N2 O3
• Title of publication: (<i>S</i>)-<i>N</i>-(1-Phenylethylpiperidin-1-ium-3-ylmethyl)-<i>N</i>-phenylpropionamide trifluoroacetate
• Authors of publication: Liming Shao; Gregory D. Cuny; James R. Hauske; Richard J. Staples
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o1398 - o1399
• a: 10.1973 ± 0.0007 Å
• b: 10.8295 ± 0.0007 Å
• c: 21.91 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2419.6 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0501
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes