期刊
ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY
卷 79, 期 -, 页码 217-+出版社
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S2053229623003704
关键词
chalcone; phenylmethanimine; acetamide; pi-stacking; edge-to-face; crystal structure; Hirshfeld analysis; energy framework; BSA binding
Two crystal structures of chalcones with different substitutions on the 1-Ring are presented. The structures exhibit close contacts between the enone O atom and the substituent arene rings, as well as C center dot center dot center dot C interactions between the substituent arene rings. Both chalcones also exhibit pi-stacking between different rings.
Two crystal structures of chalcones, or 1,3-diarylprop-2-en-1-ones, are presented; both contain a p-methyl substitution on the 3-Ring, but differ with respect to the m-substitution on the 1-Ring. Their systematic names are (2E)-3-(4-methylphenyl)-1-(3-{[(4-methylphenyl)methylidene]amino}phenyl)prop-2-en-1-one (C24H21NO) and N-{3-[(2E)-3-(4-methylphenyl)prop-2-enoyl]phenyl} acetamide (C18H17NO2), which are abbreviated as 3'-(N CHC6H4-p-CH3)-4-methylchalcone and 30-(NHCOCH3)-4-methylchalcone, respectively. Both chalcones represent the first reported acetamide-substituted and imino-substituted chalcone crystal structures, adding to the robust library of chalcone structures within the Cambridge Structural Database. The crystal structure of 3'-(N CHC6H4-p-CH3)-4-methylchalcone exhibits close contacts between the enone O atom and the substituent arene ring, in addition to C center dot center dot center dot C interactions between the substituent arene rings. The structure of 3'-(NHCOCH3)-4-methylchalcone exhibits a unique interaction between the enone O atom and the 1-Ring substituent, contributing to its antiparallel crystal packing. In addition, both structures exhibit pi-stacking, which occurs between the 1-Ring and R-Ring for 3'-(N=CHC6H4-p-CH3)-4-methylchalcone, and between the 1-Ring and 3-Ring for 3'-(NHCOCH3)-4-methylchalcone.
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