Information card for entry 2203553

Structure parameters

• Chemical name: 1-(p-Anisyl)-2-carboxyethanaminium p-toluenesulfonate
• Formula: C17 H21 N O6 S
• Calculated formula: C17 H21 N O6 S
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)C.O=C(O)CC([NH3+])c1ccc(OC)cc1
• Title of publication: 1-(<i>p</i>-Anisyl)-2-carboxyethanaminium <i>p</i>-toluenesulfonate
• Authors of publication: Lo, Kong Mun; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o850 - o851
• a: 8.095 ± 0.002 Å
• b: 6.448 ± 0.002 Å
• c: 34.733 ± 0.003 Å
• α: 90°
• β: 96.43 ± 0.02°
• γ: 90°
• Cell volume: 1801.5 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.098
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes