Information card for entry 7245860

Structure parameters

• Common name: (R)-Phenibut (S)-Mandelic Acid
• Chemical name: (R)-3-phenyl-Î^3^-aminobutyric acid (S)-2-Hydroxy-2-phenylacetic acid
• Formula: C18 H21 N O5
• Calculated formula: C18 H21 N O5
• SMILES: O=C(O)[C@@H](O)c1ccccc1.O=C([O-])C[C@H](c1ccccc1)C[NH3+]
• Title of publication: Co-Crystals of Zwitterionic GABA API’s Pregabalin and Phenibut: Properties and Application
• Authors of publication: Komisarek, Daniel; Haj Hassani Sohi, Takin; Vasylyeva, Vera
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 10.1307 ± 0.0002 Å
• b: 6.3539 ± 0.0001 Å
• c: 13.0633 ± 0.0002 Å
• α: 90°
• β: 95.469 ± 0.002°
• γ: 90°
• Cell volume: 837.05 ± 0.02 ų
• Cell temperature: 99.96 ± 0.11 K
• Ambient diffraction temperature: 99.96 ± 0.11 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: 0.0324
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No