3-[4-Bromo-α(R*)-methoxybenzyl]-6-chloro-3(S*),4(S*)-dihydroxychroman: X-ray and DFT Studies

doi:10.1134/S1063774518030185

Paper

3-[4-Bromo-α(R)-methoxybenzyl]-6-chloro-3(S),4(S*)-dihydroxychroman: X-ray and DFT Studies

Published Jun 2, 2018 · Nayim Sepay, R. Mondal, Chayan Guha

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Abstract

Sodium borohydride reduction of E-3-benzylidenechromanone epoxides in dry methanol has afforded 3(S*), 4(S*)-dihydroxy-3-[α(R*)-methoxybenzyl]chromans as an interesting class of products, the structures of which have been assigned mainly from spectral data and consideration of the mechanistic aspects. X-ray diffraction study of one of them, 3-[4-bromo-α(R*)-methoxybenzyl]-6-chloro-3(S*),4(S*)- dihydroxychroman, is performed. The title compound crystallizes in the monoclinic sp. gr. P21/n, with a = 13.336(6) Å, b = 10.866(5) Å, c = 27.166(11) Å, β = 95.193(6)°, V = 3920(3) Å3, and Z = 8. Supramolecular construction of the compound involves O–H···O intermolecular hydrogen bonds as well as three other types of non-covalent interactions which are responsible for crystal packing. Density functional theory was applied for geometry optimization, molecular orbital calculations, and prediction of UV spectral features. The geometric parameters (bond lengths, bond angles, and dihedral angles) for the representative compound obtained from density functional theory with B3LY6-31G basis set were in good agreement with experimental values.

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3-[4-bromo-(R*)-methoxybenzyl]-6-chloro-3(S*),4(S*)-dihydroxychroman crystallizes in the monoclinic sp. gr. P21/n, with good agreement between experimental and theoretical values

PopulationOlder adults (50-71 years)

Sample size24

MethodsObservational

OutcomesBody Mass Index projections

ResultsSocial networks mitigate obesity in older groups.

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Paper

3-[4-Bromo-α(R)-methoxybenzyl]-6-chloro-3(S),4(S*)-dihydroxychroman: X-ray and DFT Studies

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