Information card for entry 2227810

Structure parameters

• Common name: Amodiaquine dihydrochloride dihydrate
• Chemical name: {5-[(7-chloroquinolinium-4-yl)amino]-2-hydroxybenzyl}diethylammonium dichloride dihydrate
• Formula: C20 H28 Cl3 N3 O3
• Calculated formula: C20 H28 Cl3 N3 O3
• SMILES: c12ccc(cc1[nH+]ccc2Nc1cc(c(cc1)O)C[NH+](CC)CC)Cl.O.O.[Cl-].[Cl-]
• Title of publication: Redetermination of {5-[(7-chloroquinolinium-4-yl)amino]-2-hydroxybenzyl}diethylammonium dichloride dihydrate
• Authors of publication: Mangwala Kimpende, Peter; Van Meervelt, Luc
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2353 - o2354
• a: 7.7622 ± 0.0001 Å
• b: 26.8709 ± 0.0004 Å
• c: 10.7085 ± 0.0002 Å
• α: 90°
• β: 92.784 ± 0.001°
• γ: 90°
• Cell volume: 2230.91 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0403
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes