Crystal Structure and Hirshfeld Surface Investigation of 3,4-bis(prop-2-yn-1-yloxy)benzaldehyde | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X
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Crystal Structure and Hirshfeld Surface Investigation of 3,4-bis(prop-2-yn-1-yloxy)benzaldehyde

Author(s): Priyanka Singh, Rama Kant, Silas Dayl Sharma

In present study, the compound 3,4-bis(prop-2-yn-1-yloxy)benzaldehyde was synthesized by propargylation of 3,4-dihydroxybenzaldehyde and characterized by 1H-NMR, 13C-NMR, elemental and X-ray analysis. The compound crystallizes in the P-1 space group of the monoclinic crystal system with unit cell parameters of a =4.5901(6) Å, b=17.835(2) Å, c=13.346(2) Å, β=91.612(13)°, V=1092.1(4) Å3, Dx=1.303 Mg m-3 and Z=4. The molecules are arranged in zig-zag manner and crystal packing is stabilized by C13A(sp)—H13A….O1B, C13B(sp)—H13B….O1A and C12B(sp)—H12B….O1B intermolecular interactions. These interactions generate various hydrogen bond patterns e.g. C(11), R2 2(20) and R4 6(47). The Hirshfeld surfaces and the associated 2-D fingerprint plots analysis were performed for visualizing, exploring and quantifying intermolecular interactions in the crystal lattice of the compound.

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