Date Published: March 01, 2012
Publisher: International Union of Crystallography
Author(s): Eric Modau, David C. Liles, Petrus H. van Rooyen.
The title compound, C15H16O, crystallizes with two independent molecules in the asymmetric unit. Due to the space-group symmetry, this results in the formation of a tetramer where the four molecules are connected by O—H⋯O hydrogen bonds. The molecules pack parallel to the c axis. Both molecules in the asymmetric unit are nonplanar and the dihedral angles between connected aromatic rings in each molecule are 7.96 (12) and 9.75 (13)°. This contrasts with the gas phase density functional theory (DFT) optimized conformation, where this dihedral angle is 39.33°.
For some previous studies of biphenyl derivitives, see: Britton & Gleason (1991 ▶); Britton & Young (2003 ▶); Brock (1980 ▶); Brock & Haller (1980 ▶); Mohamed et al. (2003 ▶). For details of GAUSSIAN03, see: Frisch et al. (2003 ▶).