Abstract
The title compound (systematic name: {5-[(7-chloroquinolinium-4-yl)amino]-2-hydroxybenzyl}dimethylammonium dichloride dihydrate), C20H24ClN3O2+·2Cl−·2H2O, has one amodiaquinium dication, two Cl− anions and two water molecules in the asymmetric unit. The crystal structure was solved by simulated annealing from laboratory X-ray powder diffraction data, with data collected at room temperature. Rietveld refinement of this model led to a final Rwp of 0.047 to 1.79 A resolution. A three-dimensional network of hydrogen bonding links the amodiaquinium cations via water molecules and Cl− ions.
Highlights
Background functionShifted Chebyshev polynomial of the first type, 15 terms, GSAS ((Larson & Von Dreele, 2000).Preferred orientation correction: March–Dollase, as implemented and documented in GSAS (Larson & Von Dreele, 2000), along the (100 axis), ratio = 1.066(2), Prefered orientation correction range: min = 0.82398, max = 1.10164 sup-1 Special detailsRefinement
X-ray powder diffraction data, with data collected at room temperature
The crystal structure of the monohydrate form has been reported by Yennawar & Viswamitra (1991)
Summary
Unilever Centre for Molecular Informatics, Pfizer Institute for Pharmaceutical Materials. CB2 1EW, England, bPfizer Institute for Pharmaceutical Materials Science, Cambridge. Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England, cUniversity
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