Crystal structure of 4,10-dimeth-oxy-13-methyl-6H,12H-6,12-epimino-dibenzo[b,f][1,5]dioxocine.

Katerina V KasyanovaVladimir N KokozayElena A BuvayloOlga Yu VassilyevaBrian W Skelton

Published in: Acta crystallographica. Section E, Crystallographic communications (2017)

The title compound, C17H17NO4, lacks crystallographic symmetry with one mol-ecule per asymmetric unit. The mol-ecule exists in a folded butterfly-like conformation; the benzene rings form a dihedral angle of 84.72 (7)°. The central eight-membered imino-bridged dioxocin ring adopts a twisted-boat conformation. In the crystal, inversion-related mol-ecules are linked by pairs of weak C-H⋯O hydrogen bonds, forming double-stranded chains parallel to the a axis.

Keyphrases

molecular dynamics simulations
crystal structure
solid state
high resolution
binding protein