The 1:1 adduct of caffeine and 2-(1,3-dioxoisoindolin-2-yl)acetic acid.

Acta Crystallographica Section E Structure Reports Online (Impact Factor: 0.35). 09/2011; 67(Pt 9):o2240. DOI: 10.1107/S1600536811030182
Source: PubMed

ABSTRACT IN THE CRYSTAL STRUCTURE OF THE TITLE ADDUCT [SYSTEMATIC NAME: 2-(1,3-dioxoisoindolin-2-yl)acetic acid-1,3,7-trimethyl-1,2,3,6-tetra-hydro-7H-purine-2,6-dione (1/1)], C(8)H(10)N(4)O(2)·C(10)H(7)NO(4), the components are linked by an O-H⋯N hydrogen-bond and no proton transfer occurs.

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    ABSTRACT: The title co-crystal [systematic name: 3-(1,3-dioxoisoindolin-2-yl)propanoic acid-1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione (1/1)], C(8)H(10)N(4)O(2)·C(11)H(9)NO(4), is the combination of 1:1 adduct of N-phthaloyl-β-alanine with caffeine. The phthalimide and purine rings in the N-phthaloyl-β-alanine and caffeine mol-ecules are essentially planar, with r.m.s. deviations of the fitted atoms of 0.0078 and 0.0118 Å, respectively. In the crystal, the two mol-ecules are linked via an O-H⋯N hydrogen bond involving the intact carb-oxy-lic acid (COOH) group. The crystal structure is consolidated by C-H⋯O inter-actions. The H atoms of a methyl group of the caffeine mol-ecule are disordered over two sets of sites of equal occupancy.
    Acta Crystallographica Section E Structure Reports Online 06/2012; 68(Pt 6):o1888. · 0.35 Impact Factor

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