Information card for entry 4508985

Structure parameters

• Formula: C16 H23 N O5
• Calculated formula: C16 H23 N O5
• SMILES: O=C(O)CC1(CCCCC1)C[NH3+].O=C([O-])c1ccccc1O
• 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: 10.5813 ± 0.0009 Å
• b: 10.392 ± 0.0009 Å
• c: 28.659 ± 0.003 Å
• α: 90°
• β: 96.573 ± 0.001°
• γ: 90°
• Cell volume: 3130.7 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No