Crystal structure and Hirshfeld surface analysis of (E)-2-(2,4,6-trimethylbenzylidene)-3,4-dihydronaphthalen-1(2H)-one

Abstract

A novel chalcone, C20H20O, derived from benzylidenetetralone, was synthesized via Claissen–Schmidt condensation between tetralone and 2,4,6-trimethylbenzaldehyde. In the crystal, molecules are linked by C—H...O hydrogen bonds, producing R 2 2(20) and R 2 4(12) ring motifs. In addition, weak C—H...π and π-stacking interactions are observed. The intermolecular interactions were investigated using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing that the most important contributions for the crystal packing are from H...H (66.0%), H...C/ C...H (22.3%), H...O/O...H (9.3%), and C...C (2.4%) interactions. Shape-index plots show π–π stacking interactions and the curvedness plots show flat surface patches characteristic of planar stacking.

(2E)-2-(3,4-Dimethoxybenzylidene)-3,4-dihydronaphthalen-1(2H)-one

“…1). The geometrical data for (I) are similar to those in related structures (Biruntha et al, 2018;Baydere et al, 2019). The C5-C10 cyclohexanone ring adopts a distorted half-chair conformation with C9 and C10 deviating from C5-C8 (r.m.s.…”

Interplay between Aryl···Perfluoroaryl and Hydrogen Bonding Interactions in Cocrystals of Pentafluorophenol with Molecules of Trigonal Symmetry

“…On the shape index maps generated in the range of −1 to 1 Å for each cocrystal, there are adjacent red and blue triangles characteristic for the π···π stacking interactions , (yellow dashed ellipses in Figure ). The blue convex triangle corresponds to a carbon atom of an aryl ring within the considered surface and the red concave triangle represents a carbon atom of an aromatic ring outside the surface.…”

Synthesis, Structure, and Hirshfeld Surface Analysis of tetrakis(N,N’-diethylthiourea)bis(isothiocyanato)nickel

“…The strength of intermolecular interactions is visualized in the Hirshfeld surface using the d 𝑛𝑜𝑟𝑚 description with Crystal-Explorer software (Bhola et al, 2019). The calculation of the normalized contact distance (dnorm) is based on the contact distance of the nearest atom that is inside (d 𝑖 ) to outside the surface (d 𝑒 ) on a fixed color scale of 0.0870 (red) to 1.2944 (blue) au (Baydere et al, 2019). The red region around the S atom of the isothiocyanato and the deprotonated amine group indicates the presence of N H S hydrogen bond interactions in the crystal packing in Figure 7.…”