Information card for entry 1558411

Structure parameters

• Common name: (S)-1-Phenylethylammonium (R)-Mandelate
• Formula: C16 H19 N O3
• Calculated formula: C16 N O3
• SMILES: O=C([O-])[C@H](O)c1ccccc1.[NH3+][C@@H](C)c1ccccc1
• Title of publication: Crystal Structure of (S)-1-Phenylethylammonium (R)-Mandelate and a Comparison of Diastereomeric Mandelate Salts of 1-Phenylethylamine
• Authors of publication: de Diego, Heidi Lopez
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1994
• Journal volume: 48
• Pages of publication: 306 - 311
• a: 6.398 ± 0.001 Å
• b: 14.807 ± 0.003 Å
• c: 16.109 ± 0.002 Å
• α: 75.33 ± 0.01°
• β: 82.974 ± 0.002°
• γ: 81.03 ± 0.02°
• Cell volume: 1452.8 ± 0.4 ų
• Ambient diffraction temperature: 122 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No