Crystal structure of the CO-crystal ALA-VAL·ALA·H2O: a layered inclusion compound
T.J. Burchell1, D.V. Soldatov2, J.A. Ripmeester3
1 Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa Ottawa-Carleton Chemistry Institute, Carleton University, Ottawa
2 Nikolaev Institute of Inorganic Chemistry, Russian Academy of Sciences, Novosibirsk
3 Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa Ottawa-Carleton Chemistry Institute, Carleton University, Ottawa
Ключевые слова: L-alanyl-L-valine, L-alanine, crystal structure, co-crystal, dipeptide, amino acid, ?-sheet, layered structure, clathrate, channel
Страницы: 193-196
Аннотация
A co-crystal of L-alanyl-L-valine (AV) and L-alanine (A), AV⋅A⋅(H2O), has been prepared and characterized by single crystal XRD analysis. Crystal data: C11H25N3O6; M = 295.3; orthorhombic, space group P2(1)2(1)2(1); a = 16.4773(17), b = 18.3932(19), c = 5.0398(5) Е, V = 1527.4(3) Е3, Z = 4; dcalc = 1.284 g/cm3. Experimental parameters: T = 100 K; diffractometer, radiation: Kappa APEX II, graphite-monochromatized MoKα; R1 = 0.046,
wR2 = 0.120 for 4639 unique reflections and 214 refinement parameters. The L-alanyl-L-valine dipeptide molecules assemble to form a parallel β-sheet through hydrogen bonds, while the L-alanine molecules fill the large channels located in the interlayer space. AV⋅A⋅(H2O) is the first layered structure based on a representative of hydrophobic dipeptides that form hexagonal tubular structures in the solid state, as well as the first inclusion compound of AV with a chiral guest.
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