Title: Synthesis, crystal structure and molecular modeling (AM1) of two 5-arylidene derivatives of Meldrum's acid
Authors: Novoa de Armas, Hector ×
Blaton, Norbert
Peeters, Oswald
De Ranter, Camiel
Suarez, M
Ochoa, E
Verdecia, Y
Salfran, E #
Issue Date: Mar-2000
Publisher: Kluwer academic/plenum publ
Series Title: Journal of chemical crystallography vol:30 issue:3 pages:189-194
Abstract: The synthesis and structural characterization of two 5-Arylidene derivatives of Meldrum's acid (2,2-dimethyl-1,3-dioxane-4,6-dione) are described: 5-(4-Nitrobenciliden)-2,2-dimethyl-1,3-dioxane-4,6-dione (3a), and 5-(4-Methoxybenciliden)-2,2-dimethyl-1,3-dioxane-4,6-dione (3b). The structure of 3a was refined to R-1 = 0.0421 for 2148 reflections (with I > 2 sigma (I)). Crystal data for 3a: C13H11NO6, orthorhombic, space group Pbca, a = 16.008(3), b = 6.137(1), c = 25.281(5) Angstrom, V = 2483.6(8) Angstrom (3), Z = 8. The structure of 3b was refined to R-I = 0.0496 for 4681 reflections (with I > 2 sigma (I)). Crystal data for 3b: C14H14O5. triclinic, space group P1, a = 9.131(2), b = 9.922(2), c = 14.490(3)Angstrom, alpha = 85.076(6), beta = 84.80(3), gamma = 89.37(2)degrees, V = 1302.4(5) Angstrom (3), Z = 4. The results of crystallographic and molecular modeling (AM1) were compared. The molecules in the crystal are held together, in both compounds, by van der Waals forces and C-H . . .O hydrogen bond interactions.
ISSN: 1074-1542
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Biocrystallography
× corresponding author
# (joint) last author

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