Information card for entry 2007515

Structure parameters

• Common name: (S)-2-hydroxy-2-phenylbutanamidinium (R)-mandelate
• Chemical name: (S)-2-Hydroxy-2-phenylbutanamidinium (R)-2-Hydroxy-2-phenylethanoate
• Formula: C18 H22 N2 O4
• Calculated formula: C18 H22 N2 O4
• SMILES: NC(=[NH2+])[C@](O)(CC)c1ccccc1.O=C([O-])[C@H](O)c1ccccc1
• Title of publication: Racemic 2-Hydroxy-2-phenylpropanamidinium Chloride and (<i>S</i>)-2-Hydroxy-2-phenylbutanamidinium (<i>R</i>)-2-Hydroxy-2-phenylethanoate
• Authors of publication: Barnes, John C.; Weakley, Timothy J.R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 8
• Pages of publication: 1170 - 1173
• a: 7.3793 ± 0.0009 Å
• b: 12.917 ± 0.004 Å
• c: 10.2713 ± 0.0013 Å
• α: 90°
• β: 109.407 ± 0.011°
• γ: 90°
• Cell volume: 923.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes