Crystal structure of (3E)-3-(2,4-dinitrophenoxymethyl)-4-phenylbut-3-en-2-one

Author(s)

Caracelli, Ignez ; Maganhi, Stella H. ; Moran, Paulo J. S. ; de Paula, Bruno R. S. ; Delling, Felix N. ; Tiekink, Edward R. T.

• Document type: Journal article
• Source: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS; v. 70, p. 10-pg., 2014-09-01.

Abstract

In the title compound, C17H14N2O6, the conformation about the CC double bond [1.345 ( 2) angstrom] is E, with the ketone moiety almost coplanar [C-C-C-C torsion angle = 9.5 (2)degrees] along with the phenyl ring [C-C-C-C = 5.9 (2)degrees]. The aromatic rings are almost perpendicular to each other [dihedral angle = 86.66 (7)degrees]. The 4-nitro moiety is approximately coplanar with the benzene ring to which it is attached [O-N-C-C = 4.2 (2)degrees], whereas the one in the ortho position is twisted [O-N-C-C = 138.28 (13)degrees]. The molecules associate via C-H center dot center dot center dot O interactions, involving both O atoms from the 2-nitro group, to form a helical supramolecular chain along [010]. Nitro-nitro N center dot center dot center dot O interactions [2.8461 (19) angstrom] connect the chains into layers that stack along [001]. (AU)

• FAPESP's process: 12/22524-9 - Synthesis, characterization and docking studies of controlled drug delivery systems for drugs and potential drugs using chitosan as a carrier
• Grantee: Stella Hernandez Maganhi
• Support Opportunities: Scholarships in Brazil - Post-Doctoral