Crystal structure of 7-[(2E)-2-benzylidene-3-oxobutoxy]-4-methyl-2H-chromen-2-one

Author(s)

Caracelli, Ignez ; Zukerman-Schpector, Julio ; Moran, Paulo J. S. ; de Paula, Bruno R. S. ; Tiekink, Edward R. T.

• Document type: Journal article
• Source: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS; v. 71, p. 13-pg., 2015-04-01.

Abstract

Two independent molecules (A and B) comprise the asymmetric unit of the title compound, C21H18O4. There are significant conformational differences between the molecules relating in particular to the relative orientation of the 3-oxo-2(phenylmethylidene)butoxy substituent with respect to the super-imposable chromen-2-one residues. To a first approximation, the substituents are mirror images; both are approximately perpendicular to the chromen-2-one fused ring system with dihedral angles of 88.50 (7) (A) and 81.96 (7)degrees (B). Another difference between the independent molecules is noted in the dihedral angles between the adjacent phenyl and but -3 -en -2 -one groups of 8.72 (12) (A) and 27.70 (10) (B). The conformation about the ethene bond in both molecules is E. The crystal packing features C-H center dot center dot center dot O, C-H center dot center dot center dot pi(aryl) and pi-pi [Cg center dot center dot center dot Cg = 3.6657 (8) and 3.7778 (8) angstrom] stacking interactions, which generate a three-dimensional network. (AU)

• FAPESP's process: 12/08385-6 - Study of enzymatic reductions of alpha,beta-unsaturated ketones, and their applications in the preparation of compounds of synthetic interest
• Grantee: Bruno Ricardo Silva de Paula
• Support Opportunities: Scholarships in Brazil - Doctorate