Information card for entry 2018460

Structure parameters

• Common name: aripiprazole nitrate
• Chemical name: 4-(2,3-dichlorophenyl)-1-{4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7- yl)oxy]butyl}piperazin-1-ium nitrate
• Formula: C23 H28 Cl2 N4 O5
• Calculated formula: C23 H28 Cl2 N4 O5
• SMILES: Clc1c(N2CC[NH+](CC2)CCCCOc2cc3NC(=O)CCc3cc2)cccc1Cl.N(=O)(=O)[O-]
• Title of publication: Aripiprazole salts. I. Aripiprazole nitrate
• Authors of publication: Freire, Eleonora; Polla, Griselda; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o170 - o173
• a: 8.4644 ± 0.0002 Å
• b: 19.8264 ± 0.0005 Å
• c: 27.9406 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4689 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes