2-[(1<i>E</i>)-({[(Benzylsulfanyl)methanethioyl]amino}imino)methyl]-6-methoxyphenol: crystal structure and Hirshfeld surface analysis

Yusof, Enis Nadia Md; Jotani, Mukesh M.; Tiekink, Edward R. T.; Ravoof, Thahira Begum S. A.

doi:10.1107/s2056989016004291

Cited by 12 publications

(12 citation statements)

References 22 publications

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“…5c) maps can be also used to identify the characteristic packaging patterns existing in the crystal. The absence of the red and blue triangles on the Shape index and the small flat segments delineated by blue contours on the curvedness mapping exclude the presence of -interactions in our crystal structure [39]. Quantitative measurements such as molecular volume, surface area, globularity and asphericity were also calculated using Crystal Explorer 3.1 and collected in Table 5.…”

Section: Study Of Intermolecular Interactions By Hirshfeld Surface Anmentioning

confidence: 99%

Synthesis and characterization of p -xylylenediaminium bis(nitrate). Effects of the coordination modes of nitrate groups on their structural and vibrational properties

Gatfaoui

Issaoui

Brandán

et al. 2018

Journal of Molecular Structure

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The p-xylylenediaminium bis(nitrate) compound have been synthesized and then, it was characterized by using Fourier Transform infrared (FT-IR) in the solid phase and, by using the Ultraviolet-Visible (UV-Visible) and Hydrogen and Carbon Nuclear Magnetic Resonance (1 Hand 13 C-NMR) spectra in aqueous solution and in dimethylsulfoxide solvent. In this work, two monodentate and bidentate coordination modes were considered for the nitrate ligands in both media in order to study the structural and vibrational properties of that salt. Hence, the natural bond orbital (NBO), atoms in molecules (AIM), Merz-Kollman (MK) charges, molecular electrostatic potentials (MEP) and frontier orbitals studies were performed for p-xylylenediaminium bis(nitrate) and their cation and anion species taking into account for the salt those two coordination modes for the nitrate ligands. The intermolecular interactions of this salt were also evaluated by Hirshfeld surface analysis. The B3LYP calculations performed by using the hybrid method and the 6-311G* and 6-311++G** basis sets generate monodentate and bidentate structures with C i and C 2 symmetries, respectively. The force fields and the force constants values for these two structures were also computed and their complete vibrational assignments were performed by using those both levels of theory. The strong band at 1536 cm-1 , the bands between 2754 and 2547 cm-1 and the bands between 1779 and 1704 cm-1 support clearly the presence of the dimeric species while the IR bands at 1986/1856 cm-1 could justify the presence of the bidentate species in the solid phase.

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Section: Study Of Intermolecular Interactions By Hirshfeld Surface Anmentioning

confidence: 99%

Synthesis and characterization of p -xylylenediaminium bis(nitrate). Effects of the coordination modes of nitrate groups on their structural and vibrational properties

Gatfaoui

Issaoui

Brandán

et al. 2018

Journal of Molecular Structure

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“…Contacts involving intermolecular H⋯S, H⋯O and H⋯H interactions were examined using Hirshfeld surface analysis. [29][30][31]50,51 The majority of interactions within the structure are dominated by van der Waals H⋯H interactions (∼65%) followed by O-H⋯S (∼17%) and O-H⋯O (∼13%) interactions. The intermolecular contacts are highlighted in the map of d norm on the Hirshfeld surface, Fig.…”

Section: X-ray Structure Determinationmentioning

confidence: 99%

Intramolecular H⋯S interactions in metal di-(isopropyl)dithiocarbamate complexes

et al. 2016

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“…ester [37]. Concomitantly, the C1−N1 and C18−N3 bond lengths (Table S5) As seen from the overlay diagram in Fig.…”

Section: X-ray Crystallographymentioning

confidence: 85%

“…have decreased considerably from 1.338(2) Å in the acid[37]. The conformation of the two tridentate ligands is such that all like atoms are mutually trans in a distorted octahedral environment.…”

mentioning

confidence: 94%

Homoleptic tin(IV) compounds containing tridentate ONS dithiocarbazate Schiff bases: Synthesis, X-ray crystallography, DFT and cytotoxicity studies

Yusof

Latif

Tahir

et al. 2020

Journal of Molecular Structure

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Six new tin(IV) compounds derived from tridentate dinegatively charged ONS dithiocarbazate Schiff bases derived from 2-hydroxy-3-methoxybenzaldehyde (H 2 L1, H 2 L2 and H 2 L3) and 2,3-dihydroxybenzaldehyde (H 2 L4, H 2 L5 and H 2 L6) (where H 2 Ln = di-acids of Schiff base) are reported. The compounds were characterised by elemental analysis, FT-IR and multinuclear NMR (1 H, 13 C and 119 Sn) spectroscopy. The crystal structures of tin(IV) [S-4-methybenzyl-β-N-(2-hydroxy-3-methoxybenzylmethylene)dithiocarbazate] (2) and tin(IV) [S-benzyl-β-N-(2-hydroxy-3-methoxy benzylmethylene)dithiocarbazate] (3) were determined by X-ray single crystal diffraction analysis. X-ray crystallography showed the molecular geometries in homoleptic 2 and 3 to be quite similar in which the dinegative tridentate ligand coordinated the tin atoms via thiolate-S, phenoxide-O and imine-N atoms. The coordination geometries are based on an octahedron with like-atoms mutually trans. The *Revised Manuscript Click here to view linked References 2 experimental findings were validated by density functional theory (DFT) calculations at the B3LYP/LanL2DZ/6-311G(d,p) level of theory. All the tin(IV) compounds, except the insoluble compound 2 were screened for their in vitro cytotoxicity against a panel ten of cancer cell lines and one normal breast cell line (MCF-10A) by MTT assay. Interestingly, the cytotoxicity of five tin(IV) compounds against HT29, MCF7 and MIA was higher than the reference drug, cisplatin.

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2-[(1E)-({[(Benzylsulfanyl)methanethioyl]amino}imino)methyl]-6-methoxyphenol: crystal structure and Hirshfeld surface analysis

Cited by 12 publications

References 22 publications

Synthesis and characterization of p -xylylenediaminium bis(nitrate). Effects of the coordination modes of nitrate groups on their structural and vibrational properties

Synthesis and characterization of p -xylylenediaminium bis(nitrate). Effects of the coordination modes of nitrate groups on their structural and vibrational properties

Intramolecular H⋯S interactions in metal di-(isopropyl)dithiocarbamate complexes

Homoleptic tin(IV) compounds containing tridentate ONS dithiocarbazate Schiff bases: Synthesis, X-ray crystallography, DFT and cytotoxicity studies

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