Information card for entry 2003491

Structure parameters

• Common name: (R,S)-1-phenylethylammonium (R,S)-mandelate
• Chemical name: (R,S)-1-Phenylethylammonium (R,S)-2-hydroxy-2-phenylethanoate
• Formula: C16 H19 N O3
• Calculated formula: C16 H19 N O3
• SMILES: O=C([O-])C(O)c1ccccc1.CC([NH3+])c1ccccc1
• Title of publication: (<i>R</i>,<i>S</i>)-1-Phenylethylammonium (<i>R</i>,<i>S</i>)-Mandelate
• Authors of publication: Lopez de Diego, H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 5
• Pages of publication: 935 - 937
• a: 25.601 ± 0.003 Å
• b: 8.3508 ± 0.0014 Å
• c: 6.8213 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1458.3 ± 0.4 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for all reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.0749
• Goodness-of-fit parameter for all reflections: 1.053
• Goodness-of-fit parameter for significantly intense reflections: 1.058
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No