Spectroscopic and crystal structure analyses of methyl 1-phenyl-3,4-dioxo-2-naphthalenecarboxylate, C18H12O4

Abstract

The crystal and molecular structure of methyl 1-phenyl-3,4-dioxo-2-naphthalenecarboxylate, C18H12O4, has been determined from three-dimensional, single-crystal X-ray diffraction data. The compound crystallizes in the monoclinic space groupCc(No. 9, Cs4) witha=9.837(2),b=16.397(3),c=8.706(1) A,β=94.88(1)°,Z=4,Dm=1.38(1) Mg m−3, andDx=1.388 Mg m−3. The phasing model was determined by direct methods and the final full-matrix least-squares refinement yieldedR=0.0363 and Rw=0.0405 for 1374 unique reflections. Optical, infrared, NMR, and UV-VIS analyses have also been carried out. The molecules in the crystal lattice are held together by van der Waals forces.