ABSTRACT
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-Hâ¯O, C-Hâ¯N and C-Hâ¯O. These inter-actions were investigated using Hirshfeld surface analysis and the three-dimensional inter-action energies were calculated using the B3LYP/6-31â G(d,p) energy density model.
ABSTRACT
In the crystal, mol-ecules of the title compound, C10H8FIN2O3S, are connected through C-Hâ¯N and C-Hâ¯O hydrogen bonds, Iâ¯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/3-21â G level of theory.
ABSTRACT
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-Hâ¯O and C-Hâ¯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 Hâ¯H and Hâ¯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).
ABSTRACT
Drug design is an integrated and developing system that portends an era of a novel and safe tailored drugs. It involves studying the effects of biologically active synthetic, semi-synthetic, and natural compounds based on molecular interactions in terms of molecular structure with activated functional groups or its unique physicochemical properties involved. The title compound, N-(2-aminophenyl)-2-(4-bromophenoxy) acetamide (c), was synthesized in a good yield and characterized by different spectroscopic techniques (1H, 13CNMR, and LC-MS) and finally, the structure was confirmed by X-ray diffraction (XRD) studies. The XRD data confirms that the cryatal structure is orthorhombic with space group of Pca2 1 . The intermolecular interactions (N-H O and N-H Cg) inside the molecule stabilizes the crystal structure. The existence of this intermolecular interactions are computed by the Hirshfeld surfaces (HS) and two-dimensional (2D) fingerprints plot analysis. In addition to this, Energy frame work analysis is performed to quantify the interaction energies between the molecular pairs in a crystal by incorporating new version of CrystalExplorer17 using the energy model of HF/3-21G. Also to calculate the HOMO and LUMO energies, DFT calculations were carried out.
ABSTRACT
The title compound, C13H12O2S2, crystallizes in the triclinic space group P . The mol-ecular structure is substanti-ally twisted, with a dihedral angle of 43.70â (2)° between the 2-(methyl-sulfan-yl)thio-phene and 4-meth-oxy-phenyl rings. In the crystal, mol-ecules are linked through C-Hâ¯O inter-actions and form a bifurcated layer stacking along the b-axis direction and enclosing R 2 2(10) ring motifs. The phenyl rings are involved in π-π inter-actions with a centroid-centroid separation of 3.760â (2)â Å. The Hirshfeld surfaces were studied and the contributions of the various inter-molecular inter-actions were qu-anti-fied.
ABSTRACT
The title chalcone derivative, C14H10Cl2O3, is almost planar, with a dihedral angle of 7.0â (2) ° between the 3,5-di-chloro-2-hy-droxy-phenyl and 5-methyl-furan rings. There is an intra-molecular O-Hâ¯O hydrogen bond present forming an S(6) ring motif. In the crystal, mol-ecules are linked by bifurcated C-H/Hâ¯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.
ABSTRACT
In the crystal structure of the title compound, C(26)H(32)ClNO(8), the piperidine ring is in a twist-chair conformation, with puckering parameters Q = 0.655â (4)â Å, θ = 93.1â (1) and Ï = 254.4â (3)°. The ortho C atoms of the piperidine ring deviate from the plane defined by the remaining ring atoms by 0.380â (3) and -0.250â (3)â Å.
ABSTRACT
In the crystal structure of the title compound, C(22)H(21)Cl(2)NO(2), the piperidinone ring is in a boat conformation.