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• W2035162565 endingPage "696" @default.
• W2035162565 startingPage "681" @default.
• W2035162565 abstract "A new polymorph belonging to the tetrahydropyrimidinium class of compounds, namely 6-(4-chlorophenyl)-5-(methoxycarbonyl)-4-methyl-2-(3-(trifluoromethylthio)phenylamino)-3,6-dihydropyrimidin-1-ium chloride, and a hydrate of 2-(3-bromophenylamino)-6-(4-chlorophenyl)-5-(methoxycarbonyl)-4-methyl-3,6-dihydropyrimidin-1-ium chloride, have been isolated and characterized using single-crystal X-ray diffraction (XRD). A detailed comprehensive analysis of the crystal packing in terms of the associated intermolecular interactions and a quantification of their interaction energies have been performed for both forms of the two different organic salts ( A and B ) using X-ray crystallography and computational methods such as density functional theory (DFT) quantum mechanical calculations, PIXEL lattice-energy calculations (with decomposition of total lattice energy into the Coulombic, polarization, dispersion and repulsion contribution), the calculation of the Madelung constant (the EUGEN method), Hirshfeld and two-dimensional fingerprint plots. The presence of ionic [N—H] + ...Cl − and [C—H] + ...Cl − hydrogen bonds mainly stabilizes the crystal packing in both forms A and B , while in the case of B ·H 2 O [N—H] + ...O water and O water —H...Cl − hydrogen bonds along with [N—H] + ...Cl − and [C—H] + ...Cl − provide stability to the crystal packing. The lattice-energy calculations from both PIXEL and EUGEN methods revealed that in the case of A , form (I) (monoclinic) is more stable whereas for B it is the anhydrous form that is more stable. The analysis of the `Madelung mode' of crystal packing of two forms of A and B and its hydrates suggest that differences exist in the position of the charged ions/atoms in the organic solid state. The R / E (distance–energy) plots for all the crystal structures show that the molecular pairs in their crystal packing are connected with either highly stabilizing (due to the presence of organic R + and Cl − ) or highly destabilizing Coulombic contacts. The difference in crystal packing and associated intermolecular interactions between polymorphs (in the case of A ) or the hydrates (in the case of B ) have been clearly elucidated by the analysis of Hirshfeld surfaces and two-dimensional fingerprint plots. The relative contributions of the various interactions to the Hirshfeld surface for the cationic (dihydropyrimidinium) part and anionic (chloride ion) part for the two forms of A and B and its hydrate were observed to be different." @default.
• W2035162565 created "2016-06-24" @default.
• W2035162565 creator A5009794982 @default.
• W2035162565 creator A5011098931 @default.
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• W2035162565 date "2014-07-31" @default.
• W2035162565 modified "2023-09-26" @default.
• W2035162565 title "Polymorphism in two biologically active dihydropyrimidinium hydrochloride derivatives: quantitative inputs towards the energetics associated with crystal packing" @default.
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• W2035162565 doi "https://doi.org/10.1107/s2052520614006209" @default.
• W2035162565 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25080247" @default.
• W2035162565 hasPublicationYear "2014" @default.
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