Information card for entry 7245864

Structure parameters

• Common name: (R)-Pregabalin (R)-Mandelic Acid
• Chemical name: (R)-3-isobutyl-Î^3^-aminobutyric acid (R)-2-Hydroxy-2-phenylacetic acid
• Formula: C16 H25 N O5
• Calculated formula: C16 H25 N O5
• SMILES: [O-]C(=O)C[C@@H](CC(C)C)C[NH3+].O=C(O)[C@H](O)c1ccccc1
• 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: 6.2527 ± 0.0001 Å
• b: 27.3848 ± 0.0003 Å
• c: 9.9603 ± 0.0001 Å
• α: 90°
• β: 90.483 ± 0.001°
• γ: 90°
• Cell volume: 1705.43 ± 0.04 ų
• Cell temperature: 99.97 ± 0.16 K
• Ambient diffraction temperature: 99.97 ± 0.16 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: 0.0297
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No