Information card for entry 7245857

Structure parameters

• Common name: (S)-Pregabalin (S)-Malic Acid
• Chemical name: (S)-3-isobutyl-Î^3^-aminobutyric acid (S)-2-Hydroxysuccinic acid
• Formula: C12 H23 N O7
• Calculated formula: C12 H23 N O7
• SMILES: O[C@H](C(=O)[O-])CC(=O)O.OC(=O)C[C@H](CC(C)C)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: 7.5009 ± 0.0001 Å
• b: 7.5581 ± 0.0001 Å
• c: 26.1805 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1484.24 ± 0.03 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0268
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No