Information card for entry 2016526

Structure parameters

• Common name: β-gabapentin
• Chemical name: 1-(ammoniomethyl)cycloheaxaneacetate
• Formula: C9 H17 N O2
• Calculated formula: C9 H17 N O2
• SMILES: C(=O)(CC1(C[NH3+])CCCCC1)[O-]
• Title of publication: Polymorphs of gabapentin
• Authors of publication: Reece, Hayley A.; Levendis, Demetrius C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o105 - o108
• a: 14.5376 ± 0.0016 Å
• b: 6.6329 ± 0.0006 Å
• c: 9.8343 ± 0.0009 Å
• α: 90°
• β: 105.922 ± 0.005°
• γ: 90°
• Cell volume: 911.91 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes