Information card for entry 2240177

Structure parameters

• Chemical name: (<i>R</i>)-<i>N</i>-benzyl-1-phenylethanaminium (<i>R</i>)-4-chloromandelate
• Formula: C23 H24 Cl N O3
• Calculated formula: C23 H24 Cl N O3
• SMILES: O=C([O-])[C@H](O)c1ccc(Cl)cc1.c1(ccccc1)[C@@H](C)[NH2+]Cc1ccccc1
• Title of publication: Crystal structure of (<i>R</i>)-<i>N</i>-benzyl-1-phenylethanaminium (<i>R</i>)-4-chloromandelate
• Authors of publication: Peng, Yangfeng; Rohani, Sohrab; Boyle, Paul D.; He, Quan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: o1223 - o1224
• a: 17.783 ± 0.005 Å
• b: 9.6993 ± 0.0019 Å
• c: 12.796 ± 0.003 Å
• α: 90°
• β: 107.868 ± 0.01°
• γ: 90°
• Cell volume: 2100.6 ± 0.9 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes