Information card for entry 4508987

Structure parameters

• Formula: C17 H25 N O5
• Calculated formula: C17 H25 N O5
• SMILES: [NH3+]CC1(CC(=O)O)CCCCC1.O=C([O-])C(O)c1ccccc1
• 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: 6.1129 ± 0.001 Å
• b: 9.3483 ± 0.0015 Å
• c: 14.879 ± 0.002 Å
• α: 76.397 ± 0.003°
• β: 84.535 ± 0.003°
• γ: 79.731 ± 0.003°
• Cell volume: 811.9 ± 0.2 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No