Information card for entry 7053757

Structure parameters

• Common name: Gabapentin
• Formula: C9 H17 N O2
• Calculated formula: C9 H17 N O2
• SMILES: C1(CCCCC1)(CC(=O)[O-])C[NH3+]
• Title of publication: Polymorphic gabapentin: thermal behaviour, reactivity and interconversion of forms in solution and solid-state
• Authors of publication: Braga, Dario; Grepioni, Fabrizia; Maini, Lucia; Rubini, Katia; Polito, Marco; Brescello, Roberto; Cotarca, Livius; Duarte, M. Teresa; André, Vânia; Piedade, M. Fátima M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 10
• Pages of publication: 1788
• a: 30.582 ± 0.009 Å
• b: 5.932 ± 0.003 Å
• c: 10.915 ± 0.003 Å
• α: 90°
• β: 108.31 ± 0.02°
• γ: 90°
• Cell volume: 1879.9 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.064
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No