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A crystalline sample of N-benzoyl-DL-phenylalanine 1 and a polycrystalline sample of N-benzoyl-L-phenylalanine 2 were studied using 13C high-resolution solid-state NMR spectroscopy. The X-ray structure of the DL form was established. Sample 1 crystallizes in a monoclinic form with a P21/c space group, a=11.338(1) A, b=9.185(1) A, c=14.096(2) A, beta=107.53(3) degrees, V=1400(3) A3, Z=4 and R=0.053. The principal elements of the 13C chemical shift tensors deltaii for 1 and 2, selectively 13C (99%) labeled at the carboxyl groups were calculated. On the basis of 13C (delta)ii analysis the hydrogen bonding pattern for sample 2 was deduced. Enriched samples were used to establish the intermolecular distance between chemically equivalent nuclei for 1 and spatial proximity in heterogeneous domain for 2, employing the ODESSA pulse sequence. The consistence of the complementary approach covering X-ray data, analysis of the 13C (delta)ii parameters and ODESSA results is revealed.

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In the investigated compounds, the tetrahydrated calcium chloride salt of lactobionic acid (Ca2+.-Cl(-).C12H21O12(-).4H2O), potassium lactobionate (K+.-C12H21O12-), sodium lactobionate monohydrate (Na+.-C12H21O12-.H2O) and calcium galactonate hydrate (Ca2+.2C6H11O7(-).5H2O), the cations and hydrogen-bonding systems have a strong influence on the geometries and conformations of the carbohydrate anions.