Crystal structures of (E)-3-(4-hydroxybenzylidene)chroman-4-one and (E)-3-(3-hydroxybenzylidene)-2-phenylchroman-4-one
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.
Syntheses, spectroscopic and structural properties of phenoxysilyl compounds : X-ray structures, FT-IR and DFT calculations
Abstract The reaction of silicon disulfide with alkylphenols yields tetraphenoxysilane, cyclodisilthiane and silanethiol. The outcome of the reaction depends on the presence of the steric hindrance in the ortho position on the reacting phenol. New products of the reaction of silicon disulfide with phenols are characterized by FT-IR, NMR, X-ray diffraction and DFT calculations. The intramolecular interactions in the compounds are mainly XH---π (X = C, S) whereas the intermolecular interactions are either very weak CH---π/CH---O contacts found in aryloxysilane or electrostatic dipole–dipole attraction in cyclodisilthiane and silanethiol. The S–H---π interactions in the obtained silanethiol ar…
CCDC 917843: Experimental Crystal Structure Determination
Related Article: Agnieszka Jabłońska, Łukasz Ponikiewski, Krzysztof Ejsmont, Aleksander Herman, Anna Dołęga|2013|J.Mol.Struct.|1054|359|doi:10.1016/j.molstruc.2013.09.058
CCDC 917842: Experimental Crystal Structure Determination
Related Article: Agnieszka Jabłońska, Łukasz Ponikiewski, Krzysztof Ejsmont, Aleksander Herman, Anna Dołęga|2013|J.Mol.Struct.|1054|359|doi:10.1016/j.molstruc.2013.09.058
CCDC 917841: Experimental Crystal Structure Determination
Related Article: Agnieszka Jabłońska, Łukasz Ponikiewski, Krzysztof Ejsmont, Aleksander Herman, Anna Dołęga|2013|J.Mol.Struct.|1054|359|doi:10.1016/j.molstruc.2013.09.058