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2-(Biphenyl-4-yl)propan-2-ol.

ABSTRACT: The title compound, C(15)H(16)O, crystallizes with two independent mol-ecules in the asymmetric unit. Due to the space-group symmetry, this results in the formation of a tetra-mer where the four mol-ecules are connected by O-H?O hydrogen bonds. The mol-ecules pack parallel to the c axis. Both mol-ecules in the asymmetric unit are nonplanar and the dihedral angles between connected aromatic rings in each mol-ecule 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°.

SUBMITTER: Modau E 

PROVIDER: S-EPMC3297307 | biostudies-literature | 2012 Mar

REPOSITORIES: biostudies-literature

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2-(Biphenyl-4-yl)propan-2-ol.

Modau Eric E   Liles David C DC   van Rooyen Petrus H PH  

Acta crystallographica. Section E, Structure reports online 20120204 Pt 3

The title compound, C(15)H(16)O, crystallizes with two independent mol-ecules in the asymmetric unit. Due to the space-group symmetry, this results in the formation of a tetra-mer where the four mol-ecules are connected by O-H⋯O hydrogen bonds. The mol-ecules pack parallel to the c axis. Both mol-ecules in the asymmetric unit are nonplanar and the dihedral angles between connected aromatic rings in each mol-ecule are 7.96 (12) and 9.75 (13)°. This contrasts with the gas phase density functional  ...[more]

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