Information card for entry 7053755

Structure parameters

• Common name: GBPL_BenzoicAcid_cocrystal
• Formula: C16 H21 N O3
• Calculated formula: C16 H21 N O3
• SMILES: O=C1CC2(CCCCC2)CN1.O=C(O)c1ccccc1
• Title of publication: Polymorphic gabapentin: thermal behaviour, reactivity and interconversion of forms in solution and solid-state
• Authors of publication: Braga, Dario; Grepioni, Fabrizia; Maini, Lucia; Rubini, Katia; Polito, Marco; Brescello, Roberto; Cotarca, Livius; Duarte, M. Teresa; André, Vânia; Piedade, M. Fátima M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 10
• Pages of publication: 1788
• a: 6.541 ± 0.0004 Å
• b: 19.219 ± 0.0005 Å
• c: 12.07 ± 0.0006 Å
• α: 90°
• β: 97.601 ± 0.007°
• γ: 90°
• Cell volume: 1504.01 ± 0.13 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No