Information card for entry 2018507

Structure parameters

• Chemical name: 4-(2,3-dichlorophenyl)-1-{4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7- yl)oxy]butyl}piperazin-1-ium perchlorate
• Formula: C23 H28 Cl3 N3 O6
• Calculated formula: C23 H28 Cl3 N3 O6
• SMILES: Clc1c(N2CC[NH+](CC2)CCCCOc2cc3NC(=O)CCc3cc2)cccc1Cl.Cl(=O)(=O)(=O)[O-]
• Title of publication: Aripiprazole salts. II. Aripiprazole perchlorate
• 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: 6
• Pages of publication: o235 - o239
• a: 14.7348 ± 0.0005 Å
• b: 8.3103 ± 0.0003 Å
• c: 20.159 ± 0.0007 Å
• α: 90°
• β: 92.557 ± 0.003°
• γ: 90°
• Cell volume: 2466.02 ± 0.15 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• 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: 0.0684
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes