Further findings concerning 2,6-diiodo-3,4,5-trimethoxybenzoic acid (Part II)

Kolev, Iliyan; Dimova, Tanya; Илиев, Иван; Rogozherov, Marin; Bodensteiner, Michael

doi:10.1016/j.molstruc.2023.136388

Cited by 2 publications

(6 citation statements)

References 14 publications

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“…The carboxylic acid (O1/C7/O2) group is almost perpendicular to the geometrical C 6 mean plane and at an angle of 86.7 (2) � . This derivation is exactly in the middle of the reported geometries of the catemeric DITMBA, which is closer to 90 � and the reported dimeric DITMBA•toluene, which deviates more from 90 � (Kolev et al, 2023).…”

Section: Structural Commentarysupporting

confidence: 79%

“…Molecules of DBrTMBA are arranged in a catemeric fashion along this chain of carboxylic hydrogen interaction. The structure is thus very similar to that of solvent-free DITMBA (Kolev et al, 2023). The O1-O2 distance of the DBrTMBA intermolecular hydrogen-bonding interaction is 2.617 (5) A ˚(Table 1, Fig.…”

Section: Supramolecular Featuresmentioning

confidence: 57%

“…Different to the also related structures of mono-and diiodo-3,4,5-trimethoxybenzoic acids ITMBA and DITMBA•toluene (Kolev et al, 2021(Kolev et al, , 2023, the title compound exhibits no dimeric structure in the solid state (Fig. 2).…”

Section: Supramolecular Featuresmentioning

confidence: 84%

“…2). This contact presumably contributes to the deviation from the dimeric structure as observed in ITMBA and DITMBA• toluene (Kolev et al, 2021(Kolev et al, , 2023. In the latter, the toluene solvent molecule seems to shield the C 6 � system from this kind of interaction, giving rise to a preferred dimeric structure in this solvate.…”

Section: Supramolecular Featuresmentioning

confidence: 95%

“…Therefore, in the present work, we present a new environmentally friendly method for the synthesis of 2,6dibromo-3,4,5-trimethoxybenzoic acid. Its structure is closely related to those of mono-and diiodo-3,4,5-trimethoxybenzoic acids ITMBA and DITMBA (Kolev et al, 2021(Kolev et al, , 2023.…”

Section: Chemical Contextmentioning

confidence: 98%

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2,6-Dibromo-3,4,5-trimethoxybenzoic acid

Meurer,

Dimova,

Bodensteiner

et al. 2023

Acta Cryst E

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The title compound, 2,6-dibromo-3,4,5-trimethoxybenzoic acid (DBrTMBA), C10H10Br2O5, was obtained by bromination and transhalogenation of 2-iodo-3,4,5-trimethoxybenzoic acid with KBrO3. Like the previously reported 2,6-diiodo-3,4,5-trimethoxybenzoic acid (DITMBA), the structure of the title compound features a catemeric arrangement of DBrTMBA molecules along an endless chain of carboxylic H–carbonyl interactions. A short carbonyl–phenyl contact hints at a possible lone pair(O)–π-hole interaction further stabilizing the chain-like structure over a dimeric arrangement of the carboxylic acid.

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Section: Structural Commentarysupporting

confidence: 79%

Section: Supramolecular Featuresmentioning

confidence: 57%

Section: Supramolecular Featuresmentioning

confidence: 84%

Section: Supramolecular Featuresmentioning

confidence: 95%

Section: Chemical Contextmentioning

confidence: 98%

See 3 more Smart Citations

2,6-Dibromo-3,4,5-trimethoxybenzoic acid

Meurer,

Dimova,

Bodensteiner

et al. 2023

Acta Cryst E

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Exploring the Potential of a Novel Iodine-Based Material as an Alternative Contrast Agent in X-ray Imaging Studies

Bliznakova,

Kolev,

Dukov

et al. 2024

Materials

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Background: Contrast-enhanced mammography is one of the new emerging imaging techniques used for detecting breast tissue lesions. Optimization of imaging protocols and reconstruction techniques for this modality, however, requires the involvement of physical phantoms. Their development is related to the use of radiocontrast agents. This study assesses the X-ray properties of a novel contrast material in clinical settings. This material is intended for experimental use with physical phantoms, offering an alternative to commonly available radiocontrast agents. Materials and Methods: The water-soluble sodium salt of the newly synthesized diiodine-substituted natural eudesmic acid, Sodium 2,6-DiIodo-3,4,5-TriMethoxyBenzoate [NaDITMB], has been investigated with respect to one of the most commonly applied radiocontrast medium in medical practice—Omnipaque®. For this purpose, simulation and experimental studies were carried out with a computational phantom and a physical counterpart, respectively. Synthetic and experimental X-ray images were subsequently produced under varying beam kilovoltage peaks (kVps), and the proposed contrast material was evaluated. Results and Discussion: Simulation results revealed equivalent absorptions between the two simulated radiocontrast agents. Experimental findings supported these simulations, showing a maximum deviation of 3.7% between the image gray values of contrast materials for NaDITMB and Omnipaque solutions for a 46 kVp X-ray beam. Higher kVp X-ray beams show even smaller deviations in the mean grey values of the imaged contrast agents, with the NaDITMB solution demonstrating less than a 2% deviation compared to Omnipaque. Conclusion: The proposed contrast agent is a suitable candidate for use in experimental work related to contrast-enhanced imaging by utilizing phantoms. It boasts the advantages of easy synthesis and is recognized for its safety, ensuring a secure environment for both the experimenter and the environment.

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Further findings concerning 2,6-diiodo-3,4,5-trimethoxybenzoic acid (Part II)

Cited by 2 publications

References 14 publications

2,6-Dibromo-3,4,5-trimethoxybenzoic acid

2,6-Dibromo-3,4,5-trimethoxybenzoic acid

Exploring the Potential of a Novel Iodine-Based Material as an Alternative Contrast Agent in X-ray Imaging Studies

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