Synthesis, crystal structure, Hirshfeld surface studies and frontier orbitals analysis of 4-(1-benzofuran-2-yl)-2-methyl-6-phenylpyrimidine

4-(benzofuran-2-yl)-2-methyl-6-phenylpyrimidine (BFMPP) has been synthesized and characterized by FT-IR, 1H &13CNMR and Mass spectrometry techniques. Single crystals of title compound were grown by slow evaporation solution growth technique at room temperature and crystal structure has been determined by single crystal X-ray diffraction technique. The title compound (BFMPP) crystallizes in monoclinic space group P21, with cell dimensions a = 4.803(3) Å, b = 9.498(5) Å, c = 15.557(9) Å, β = 93.25 (4)o and Z = 2. The crystal structure is stabilized by weak CH…N intermolecular interactions generating a one dimensional C(4) network propagating along the [1 0 0] direction and two pi…pi interactions. Further, a detailed analysis of the Hirshfeld surfaces facilitating an understanding of the type and nature of intermolecular interactions in the supramolecular structure is made. The calculated HOMO-LUMO energy gap discloses that charge transfer occurs within the molecule.

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