화학공학소재연구정보센터
Molecular Crystals and Liquid Crystals, Vol.451, 141-149, 2006
Crystal structure and conformation of 1,6-dioxa[6.5] orthocyclophane-13,16-diene-15-one
1,6-Dioxa [6.5] orthocyclophane-13, 16-diene-15-one[DOCD] crystallizes in triclinic P (I) over bar space group and the relevant crystal data are: a = 7.577( 3) angstrom, b = 10.425( 5) angstrom, c = 10.935( 5) angstrom, a = 87.89( 1)degrees, b = 78.13( 1)degrees, gamma = 78.87( 1)degrees, V = 829.4( 6) angstrom(3), Z = 2, D-cal = 1.283 Mg/m(3). The structure was solved by direct methods and refined by least-squares procedures to a final R-value of 0.0466. The structure is 15-mer whose maximum internal cavity diameter was found to be 6.44 angstrom. The butyl group adopts a zigzag conformation. The crystal structure is stabilized by C-...O types of hydrogen bondings and C-H...pi weak interactions in addition to van der Waals forces.