Information card for entry 7245859

Structure parameters

• Common name: (S)-Pregabalin
• Chemical name: (S)-3-isobutyl-Î^3^-aminobutyric acid
• Formula: C8 H17 N O2
• Calculated formula: C8 H17 N O2
• SMILES: [O-]C(=O)C[C@@H](C[NH3+])CC(C)C
• 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: 6.3444 ± 0.0002 Å
• b: 7.8094 ± 0.0003 Å
• c: 18.4933 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 916.27 ± 0.05 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No