5,17-Dibromo-26,28-dihy-droxy-25,27-diprop-oxy-2,8,14,20-tetra-thia-calix[4]arene.

ABSTRACT: In the title compound, C(30)H(26)Br(2)O(4)S(4), the thia-calix[4]arene unit adopts a pinched cone conformation, with one of the ether-substituted rings bent towards the calix cavity and the two phenolic rings bent outwards. The phenyl rings make dihedral angles of 27.12?(9), 36.71?(10), 75.04?(8), and 76.01?(7)° with the virtual plane defined by the four bridging S atoms. The two opposite ether-substituted rings are almost parallel to each other, with an inter-planar anagle of 2.99?(12)°, while the two phenolic rings are nearly perpendicular to each other, making a dihedral angle of 74.52?(11)° and a Br?Br distance of 13.17?(2)?Å. Two intra-molecular O-H?O hydrogen bonds between the OH groups and the same ether O atom stabilize the cone conformation. In the crystal, two different chains of mol-ecules, one with alternating and the other with tail-to-tail orientations, are formed by inter-molecular offset-face-to-face ?-? stacking inter-actions with distances of 3.606?(3) to 4.488?(4)?Å between the centroids of the aromatic rings.

SUBMITTER: Liu LL 

PROVIDER: S-EPMC3089239 | biostudies-literature | 2011 May

REPOSITORIES: biostudies-literature