The crystal structure of anisomycin, C14H19NO4, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density theory functional techniques. Anisomycin crystallizes in the space group P212121 (#19) with a = 5.80382(4), b = 8.58149(6), c = 28.63508(26) Å, V = 1,426.183(27) Å3, and Z = 4 at 298 K. The crystal structure consists of layers of anisomycin molecules parallel to the ab-plane. The molecules form zig-zag chains of N–H···O and O–H···N hydrogen bonds along the a-axis. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™ (PDF®).
