Synthesis, Hirshfeld atom refinement of crystal structure, and Hirshfeld surface analysis of 5-ethoxycarbonyl-6-methyl-4-(2-(trifluoromethyl) phenyl)-3,4-dihydropyrimidin-2-(1H)-one formic acid monosolvate
Por:
Rios-Guerra, Hulme, Calvo-Montufar, Raul, Moncol, Jan, Luna-Mora, Ricardo Alfredo
Publicada:
5 nov 2023
Ahead of Print:
1 jun 2023
Resumen:
We report the cyanamide-based multicomponent synthesis and crystal
structure of the title compound,
5ethoxycarbonyl-6-methyl-4-(2-(trifluoromethyl)phenyl)-3,4-dihydropyrimi
din-2-(1H)-one which crystallized as a binary cocrystal with formic
acid, C15H15F3N2O3 center dot HCO2H (DHPM center dot center dot center
dot FA). The molecular structure of the DHPM center dot center dot
center dot FA heterosynthon was unequivocally confirmed using X-ray
single crystal diffraction techniques and spectroscopic methods. X-ray
diffraction analysis shows that this cocrystalline material crystallizes
in the monoclinic space group P2(1)/n, Z - 4 with the
3,4-dihydropyrimidin-2-(1H)-one ring in a twist-boat form attached to
the ester and phenyl group in an s cis/s cis and sp conformation,
respectively. The molecular structure and crystalline packing are
stabilized by intermolecular N2-H2 circle circle circle O1, N1-H1 circle
circle circle O5, O4-H4A circle circle circle O1, C4-H4 circle circle
circle O5, C6-H6 circle circle circle O3 and C16-H16 circle circle
circle O3 hydrogen bonds into a 3D supramolecular network R22 (8).
Furthermore, the Hirshfeld surface analysis confirms that the most
important contributions for the crystal packing are the H circle circle
circle O/O circle circle circle H (58.7%), C-H center dot center dot
center dot C (17.8%), H circle circle circle H (30.4%) and H circle
circle circle F/F circle circle circle H (18.3%) surface contacts.
Filiaciones:
Rios-Guerra, Hulme:
UNAM, Fac Higher Studies Cuautitlan, Dept Chem Sci, Sect Organ Chem, Cuautitlan 54740, EdoMex, Mexico
Calvo-Montufar, Raul:
UNAM, Fac Higher Studies Cuautitlan, Dept Chem Sci, Sect Organ Chem, Cuautitlan 54740, EdoMex, Mexico
Moncol, Jan:
Slovak Univ Technol Bratislava, Inst Inorgan Chem Technol & Mat, Dept Inorgan Chem, Radlinskeho 9, SK-81237 Bratislava, Slovakia
Luna-Mora, Ricardo Alfredo:
UNAM, Fac Higher Studies Cuautitlan, Dept Chem Sci, Sect Organ Chem, Cuautitlan 54740, EdoMex, Mexico
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