Information card for entry 7111908

Structure parameters

• Common name: GABA monohydrate
• Chemical name: 4-aminobutanoic acid monohydrate
• Formula: C4 H11 N O3
• Calculated formula: C4 H11 N O3
• SMILES: O.C(=O)(CCC[NH3+])[O-]
• Title of publication: Pharmaceutical hydrates under ambient conditions from high-pressure seeds: a case study of GABA monohydrate
• Authors of publication: Francesca P. A. Fabbiani; Gernot Buth; Demetrius C. Levendis; Aurora; J.; Cruz-Cabeza'
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 1817
• a: 14.276 ± 0.006 Å
• b: 5.6339 ± 0.0003 Å
• c: 14.3645 ± 0.001 Å
• α: 90°
• β: 94.598 ± 0.013°
• γ: 90°
• Cell volume: 1151.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No