Information card for entry 7245862

Structure parameters

• Common name: (S)-Pregabalin (R)-Mandelic Acid
• Chemical name: (S)-3-isobutyl-Î^3^-aminobutyric acid (R)-2-Hydroxy-2-phenylacetic acid
• Formula: C16 H25 N O5
• Calculated formula: C16 H25 N O5
• 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: 6.0771 ± 0.0001 Å
• b: 29.9265 ± 0.0005 Å
• c: 9.3066 ± 0.0001 Å
• α: 90°
• β: 92.662 ± 0.001°
• γ: 90°
• Cell volume: 1690.73 ± 0.04 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.051
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No