Information card for entry 4508986

Structure parameters

• Formula: C20 H25 N O5
• Calculated formula: C20 H25 N O5
• SMILES: [NH3+]CC1(CC(=O)O)CCCCC1.[O-]C(=O)c1c(O)c2ccccc2cc1
• Title of publication: Cocrystals and Salts of Gabapentin: pH Dependent Cocrystal Stability and Solubility
• Authors of publication: Reddy, L. Sreenivas; Bethune, Sarah J.; Kampf, Jeff W.; Rodríguez-Hornedo, Naír
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 378
• a: 7.3565 ± 0.0006 Å
• b: 18.4929 ± 0.0015 Å
• c: 13.7524 ± 0.0011 Å
• α: 90°
• β: 101.855 ± 0.001°
• γ: 90°
• Cell volume: 1831 ± 0.3 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.1141
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.1959
• Weighted residual factors for all reflections included in the refinement: 0.2148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No