Search results for "hirshfeld surface analysis"
showing 10 items of 31 documents
The enrichment ratio of atomic contacts in crystals, an indicator derived from the Hirshfeld surface analysis
2014
An enrichment ratio is derived from the decomposition of the crystal contact surface between pairs of interacting chemical species. The propensity of different contact types to form is investigated.
Crystal structure and Hirshfeld surface analysis of (E)-3-(benzylideneamino)-5-phenylthiazolidin-2-iminium bromide
2020
The central thiazolidine ring of the title salt, C16H16N3S+center dot Br-, adopts an envelope conformation, with the C atom bearing the phenyl ring as the flap atom. In the crystal, the cations and anions are linked by N-H center dot center dot center dot Br hydrogen bonds, forming chains parallel to the b-axis direction. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H center dot center dot center dot H (46.4%), C center dot center dot center dot H/H center dot center dot center dot C (18.6%) and H center dot center dot center dot Br/Br center dot center dot center dot H (17.5%) interactions.
Crystal structure and Hirshfeld surface analysis of poly[[bis[μ4-N,N′-(1,3,5-oxadiazinane-3,5-diyl)bis(carbamoylmethanoato)]nickel(II)tetrapotassium]…
2021
The complex nickel(II) anion comprises a pseudomacrocyclic hydrazide-based ligand with an L shape. In the crystal, such anions are connected with the potassium cations and the water solvent molecules, forming a three-dimensional polymeric framework, which is stabilized by an extensive system of hydrogen bonds.
Crystal structure and Hirshfeld surface analysis of dimethyl (1R*, 3aS*, 3a(1)R*, 6aS*, 9R*, 9aS*)-3a(1),5,6,9a-tetrahydro-1H,4H,9H-1,3a:6a,9-diepoxy…
2019
The title diepoxyphenalene derivative, C17H18O6, comprises a fused cyclic system containing four five-membered rings (two dihydrofuran and two tetrahydrofuran) and one six-membered ring (cyclohexane). The five-membered dihydrofuran and tetrahydrofuran rings adopt envelope conformations, and the six-membered cyclohexane ring adopts a distorted chair conformation. Two methyl carboxylate groups occupy adjacent positions (2- and 3-) on a tetrahydrofuran ring. In the crystal, two pairs of C-H center dot center dot center dot O hydrogen bonds link the molecules to form inversion dimers, enclosing two R-2(2)(6) ring motifs, that stack along the a-axis direction and are arranged in layers parallel …
Crystal structure and Hirshfeld surface analysis of (Z)-4-chloro-N′-(4-oxothiazolidin-2-ylidene)benzenesulfonohydrazide monohydrate
2018
The asymmetric unit of the title thiazole derivative containing a sulfonylhydrazinic moiety, C9H8ClN3O3S2·H2O, consists of two independent molecules and two water molecules. The central parts of the molecules are twisted as both the molecules are bent at both the S and N atoms. In the crystal, N—H...N, N—H...O, C—H...O and O—H...O hydrogen-bonding interactions connect the molecules, forming layers parallel to the ab plane. Two-dimensional fingerprint plots associated with the Hirshfeld surface show that the largest contributions to the crystal packing come from O...H/H...O (32.9%) and H...H (22.6%) interactions.
Isostructural Inorganic–Organic Piperazine-1,4-diium Chlorido- and Bromidoantimonate(III) Monohydrates: Octahedral Distortions and Hydrogen Bonds
2020
Halogenidoantimonate(III) monohydrates of the (C4H12N2)[SbX5]·
Crystal structure, Hirshfeld surface analysis and electrostatic potential study of naturally occurring cassane-type diterpenoid Pulcherrimin C monohy…
2019
Single crystal X-ray diffraction analysis and Hirshfeld surface analysis of the title compound were carried out to analyse quantitatively the intermolecular interactions involved in the crystal packing. The electrostatic potential surface was generated over the Hirshfeld surface to visualize the potential active sites.
Crystal structures of (E)-3-(4-hydroxybenzylidene)chroman-4-one and (E)-3-(3-hydroxybenzylidene)-2-phenylchroman-4-one
2019
The synthesis and crystal structures of (E)-3-(4-hydroxybenzylidene)chroman-4-one, C16H12O3, I, and (E)-3-(3-hydroxybenzylidene)-2-phenylchroman-4-one, C22H16O3, II, are reported. These compounds are of interest with respect to biological activity. Both structures display intermolecular C—H...O and O—H...O hydrogen bonding, forming layers in the crystal lattice. The crystal structure of compound I is consolidated by π–π interactions. The lipophilicity (logP) was determined as it is one of the parameters qualifying compounds as potential drugs. The logP value for compound I is associated with a larger contribution of C...H interaction in the Hirshfeld surface.
Crystal structure and Hirshfeld surface analysis of (E)-1-[2,2-dichloro-1-(4-nitrophenyl)ethenyl]-2-(4-fluorophenyl)diazene
2019
The dihedral angle between the 4-fluorophenyl ring and the nitro-substituted benzene ring of the title compound is 63.29 (8)°. In the crystal, molecules are linked by C—H⋯O hydrogen bonds into chains parallel to the c axis. The crystal packing is further stabilized by C—Cl⋯π, C—F⋯π and N—O⋯π interactions
Crystal structure of (2E)-3-[4-(dimethylamino)phenyl]-1-(thiophen-2-yl)prop-2-en-1-one
2017
In the title chalcone-thiophene derivative, the dihedral angle between the aromatic and the thiophene rings is 11.4 (2)°. In the crystal, molecules are linked by C—H⋯O and C—H⋯S weak interactions along [100], forming rings of R22(8) graph-set motif, by C—H⋯O weak interactions along [010], forming C(6) chains, and by weak H(methyl–group)⋯Cg(thiophene ring) interactions into dimers; the crystal packing resembles a herringbone arrangement when viewed along [100]. A molecular docking calculation of the title compound with the neuraminidase enzyme was carried out.