Information card for entry 7201919

Structure parameters

• Formula: C18 H34 Cl2 N2 O4 Zn
• Calculated formula: C18 H34 Cl2 N2 O4 Zn
• SMILES: C1(CCCCC1)(CC(=O)O[Zn](Cl)(Cl)OC(=O)CC1(CCCCC1)C[NH3+])C[NH3+]
• Title of publication: Simple and quantitative mechanochemical preparation of the first zinc and copper complexes of the neuroleptic drug gabapentin
• Authors of publication: Braga, Dario; Grepioni, Fabrizia; Maini, Lucia; Brescello, Roberto; Cotarca, Livius
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 469
• a: 13.175 ± 0.003 Å
• b: 10.498 ± 0.002 Å
• c: 16.82 ± 0.005 Å
• α: 90°
• β: 108.91 ± 0.02°
• γ: 90°
• Cell volume: 2200.8 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No