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hemihydrate

By Graham Smith and Urs D. Wermuth

Abstract

R factor = 0.045; wR factor = 0.105; data-to-parameter ratio = 14.8. The asymmetric unit of the title compound, C6H13N2O +-C8H7O2 0.5H2O, comprises two isonipecotamide cations, two phenylacetate anions and a water molecule of solvation. The hydrogen-bonding environments for both sets of ion pairs are essentially identical with the piperidinium and amide ‘ends ’ of each cation involved in lateral heteromolecular hydrogenbonded cyclic N—H O associations [graph set R2 2 (11)] which incorporate a single carboxyl O-atom acceptor. These cyclic motifs enclose larger R5 5 (21) cyclic systems, forming sheet substructures which lie parallel to (101) and are linked across b by the single water molecule via water O—H Oc (c = carboxylate) associations, giving a duplex-sheet structure. Related literature For structural data on isonipecotamide salts, see: Smith et al. (2010); Smith & Wermuth (2010a,b,c). For graph-set analysis, see Etter et al. (1990). Data collection Oxford Diffraction Gemini-S CCDdetector diffractometer Absorption correction: multi-sca

Year: 2010
OAI identifier: oai:CiteSeerX.psu:10.1.1.292.2266
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