X-ray powder diffraction data for the N-acylamino acids: ortho, meta, and para-methyl hippuric acids

摘要

N-acylamino acid isomers: ortho, meta, and para-methylhippuric acids, are specific xylene metabolites. Here, we report X-ray powder diffraction data, unit-cell parameters, and space groups for the three isomer (C10H11NO3), [ortho-methylhippuric acid 2 mHA, monoclinic P2(1) cell, a = 8.522(1), b = 10.443(1), c = 10.734(1) angstrom, = 92.43(1)degrees, V = 954.5(1) angstrom(3); meta-methylhippuric acid 3 mHA, monoclinic C2/c cell a = 20.0951(2), b = 10.485(1), c = 10.074(2) angstrom, = 119.08(1)degrees, V = 1933.9(1) angstrom(3); para-methylhippuric acid 4 mHA, orthorhombic P2(1)2(1)2(1) cell, a = 5.1794(7), b = 8.279(1), c = 22.276(2) angstrom, V = 955.2(2) angstrom(3)], space group. In each case, all measured diffraction peaks were indexed and are consistent with the corresponding space group. (C) 2016 International Centre for Diffraction Data.