Research Article: 2-(Biphenyl-4-yl)propan-2-ol

Date Published: March 01, 2012

Publisher: International Union of Crystallography

Author(s): Eric Modau, David C. Liles, Petrus H. van Rooyen.

http://doi.org/10.1107/S1600536812003716

Abstract

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°.

Partial Text

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 ▶).

 

Source:

http://doi.org/10.1107/S1600536812003716