Information card for entry 2229180

Structure parameters

• Common name: anhydrous gabapentin nitrate complex
• Chemical name: [1-(Carboxymethyl)cyclohexyl]methanaminium nitrate
• Formula: C9 H18 N2 O5
• Calculated formula: C9 H18 N2 O5
• SMILES: C1(CCCCC1)(CC(=O)O)C[NH3+].N(=O)(=O)[O-]
• Title of publication: [1-(Carboxymethyl)cyclohexyl]methanaminium nitrate
• Authors of publication: de Vries, Elise J. C.; Gamble, Caryn; Shaikjee, Ahmed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o513
• a: 8.1743 ± 0.0008 Å
• b: 11.5945 ± 0.0011 Å
• c: 12.0396 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1141.08 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0394
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes