Information card for entry 4500601

Structure parameters

• Common name: GBP_TrimesicAcid_hydrate
• Formula: C18 H25 N O9
• Calculated formula: C18 H25 N O9
• SMILES: O=C(O)c1cc(cc(c1)C(=O)O)C(=O)O.[O-]C(=O)CC1(CCCCC1)C[NH3+].O
• Title of publication: On the Track of New Multicomponent Gabapentin Crystal Forms: Synthon Competition and pH Stability
• Authors of publication: André, Vânia; Fernandes, Auguste; Santos, Pedro Paulo; Duarte, M. Teresa
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 2325
• a: 16.526 ± 0.0007 Å
• b: 16.929 ± 0.001 Å
• c: 6.561 ± 0.001 Å
• α: 90°
• β: 92.23 ± 0.007°
• γ: 90°
• Cell volume: 1834.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1579
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1692
• Weighted residual factors for all reflections included in the refinement: 0.1986
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No