Structural, Hirshfeld surface and three-dimensional inter-action-energy studies of 1,3,5-triethyl 2-amino-3,5-di-cyano-4,6-bis-(4-fluoro-phen-yl)cyclo-hex-1-ene-1,3,5-tri-carboxyl-ate.

In the title compound, C29H27F2N3O6, which crystallizes in the monoclinic space group P21/c, the cyclo-hexenone ring is puckered and adopts an envelope conformation. The crystal structure features various inter-molecular inter-actions, such as N-H⋯O, C-H⋯N and C-H⋯O. These inter-actions were investigated using Hirshfeld surface analysis and the three-dimensional inter-action energies were calculated using the B3LYP/6-31 G(d,p) energy density model.

Structural, Hirshfeld surface and three-dimensional inter-action energy studies of 2-(6-iodo-4-oxo-3,4-di-hydro-quinazolin-3-yl)ethane-sulfonyl fluoride.

In the crystal, mol-ecules of the title compound, C10H8FIN2O3S, are connected through C-H⋯N and C-H⋯O hydrogen bonds, I⋯O halogen bonds, π-π stacking inter-actions between the benzene and pyrimidine rings, and edge-to-edge electrostatic inter-actions, as shown by the analysis of the Hirshfeld surface and two-dimensional fingerprint plots, as well as inter-molecular inter-action energies calculated using the electron-density model at the HF/3-21 G level of theory.

X-ray structure, hirshfeld surfaces and interaction energy studies of 2,2-diphenyl-1-oxa-3-oxonia-2-boratanaphthalene.

Single crystal XRD structure of the title compound reveals that the molecule adopt non-planar structure. The molecule is puckered with the total puckering amplitude of (Q) = 0.368(3)Å. Crystals of the title molecules are interconnected by intermolecular O-H⋯O and C-H⋯O interactions to develop 1D chains extending infinitely along the crystallographic a-axis. The intermolecular interactions were explored by Hirshfeld surfaces and their associated fingerprint graphs are obtained which revealed that the H⋯H and H⋯C pairs of inter atomic contacts were pre-dominant in the crystal packing of title compound. The energy of intermolecular interactions are computed using the accurate energy density model of B3LYP/6-31 G(d,p).

Crystal structure and Hirshfeld surface analysis of (E)-1-(3,5-di-chloro-2-hy-droxy-phen-yl)-3-(5-methyl-furan-2-yl)prop-2-en-1-one.

The title chalcone derivative, C14H10Cl2O3, is almost planar, with a dihedral angle of 7.0 (2) ° between the 3,5-di-chloro-2-hy-droxy-phenyl and 5-methyl-furan rings. There is an intra-molecular O-H⋯O hydrogen bond present forming an S(6) ring motif. In the crystal, mol-ecules are linked by bifurcated C-H/H⋯O hydrogen bonds, enclosing an R 1 2(6) ring motif, forming a 21 helix propagating along the b-axis direction. The inter-molecular inter-actions were qu-anti-fied using Hirshfeld surface analysis.