Crystallographic study of 3-methoxy-4-(prop-2-ynyloxy)benzaldehyde using laboratory X-ray powder diffraction data and Hirshfeld surface analysis.

Ab-initio crystal structure determination using laboratory X-ray powder diffraction data of 3-methoxy-4-(prop-2-ynyloxy)benzaldehyde (1) has been carried out. The indexing of X-ray powder diffraction pattern resulted in monoclinic unit cell. After solving the structure, the Rietveld refinement converged to R_p = 0.0404, wR_p = 0.0548 for 1. The nature of intermolecular interactions in 1 has been analyzed through Hirshfeld surface and two-dimensional fingerprint plot. The crystal packing in 1 is influenced by C-H···O bonds and π···π interactions, which assemble molecules into three-dimensional supramolecular framework. Hirshfeld surface analysis of 1 as well as a few related benzaldehyde derivatives retrieved from the Cambridge Structural Database (CSD) indicate that about 60% of the Hirshfeld surface areas in these compounds are due to H···H and C···H contacts. [ABSTRACT FROM AUTHOR]