0000000001301096

AUTHOR

Anna Dołęga

showing 5 related works from this author

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 structurelipophilicity index010405 organic chemistryChemistryHydrogen bondGeneral ChemistryCrystal structure010402 general chemistryCondensed Matter Physicschromanone derivative01 natural sciences0104 chemical scienceslcsh:ChemistryCrystallographylcsh:QD1-999hirshfeld surface analysisLipophilicityHirshfeld surface analysisGeneral Materials Scienceflavanone derivativeActa Crystallographica Section E Crystallographic Communications
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Syntheses, spectroscopic and structural properties of phenoxysilyl compounds : X-ray structures, FT-IR and DFT calculations

2013

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…

Steric effectsSilicon disulfideOrganic ChemistryIntermolecular forceCrystal structureAnalytical ChemistryInorganic Chemistrychemistry.chemical_compoundCrystallographychemistryComputational chemistryIntramolecular forcePhenolPhenolsFourier transform infrared spectroscopySpectroscopyJournal of Molecular Structure
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CCDC 917843: Experimental Crystal Structure Determination

2013

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

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameterstris(26-di-isopropylphenoxy)silanethiolExperimental 3D Coordinates
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CCDC 917842: Experimental Crystal Structure Determination

2013

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

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameterstetrakis(2-isopropylphenyl) orthosilicateExperimental 3D Coordinates
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CCDC 917841: Experimental Crystal Structure Determination

2013

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

Space GroupCrystallography2244-tetrakis(26-diisopropylphenoxy)-1324-dithiadisiletaneCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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