Structural Chemistry & Crystallography Communication

Quantitative Analysis of Intermolecular Interactions in the Crystal Structure of 4-(2-(ethoxymethyl)phenyl)-1Hpyrazol- 3-ol

A quantitative analysis of the intermolecular interactions in the crystal structure of a pyrazole derivative namely 4-(2-(ethoxymethyl) phenyl)- 1H-pyrazol-3-ol has been performed. The compound crystallizes with one molecule in the asymmetric unit in the monoclinic centrosymmetric space group P21/n. SCXRD studies revealed the presence of O-H…N, N-H…O H-bonds along with C-H…O, C-H…π and H…H interactions in the crystal. The molecular electrostatic map clearly demonstrates the nature of different atoms within the molecule. The lattice energy of the compound was calculated using PIXEL. The decomposition of the interaction energies obtained for different molecular pairs clearly demonstrated that the nature and strength of interactions present in a given molecular pair was directly correlated with the strength of the donor or/and acceptor atom present in the molecule.

Author(s):

Rahul Shukla, Chetan Shripanavar, Deepak Chopra, Bubbly SG, SB Gudennavar

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