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A new polymorph of 2,6-bis-(trifluoro-meth-yl)benzoic acid.

ABSTRACT: The asymmetric unit of a second polymorph of the title compound, C(9)H(4)F(6)O(2), contains five independent mol-ecules, which form hydrogen-bonded O-H?O dimers about inversion centers. The most significant structural difference between this structure and that of the first polymorph [Tobin & Masuda (2009 ?). Acta Cryst. E65, o1217] is the hydrogen-bonded, dimeric orientation of the carb-oxy-lic acid functionalities.

SUBMITTER: Giffin NA

PROVIDER: S-EPMC3089103 | biostudies-other | 2011 May

REPOSITORIES: biostudies-other

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A new polymorph of 2,6-bis-(trifluoro-meth-yl)benzoic acid.

Giffin Nick A NA Hendsbee Arthur D AD Masuda Jason D JD

Acta crystallographica. Section E, Structure reports online 20110407 Pt 5

The asymmetric unit of a second polymorph of the title compound, C(9)H(4)F(6)O(2), contains five independent mol-ecules, which form hydrogen-bonded O-H⋯O dimers about inversion centers. The most significant structural difference between this structure and that of the first polymorph [Tobin & Masuda (2009 ▶). Acta Cryst. E65, o1217] is the hydrogen-bonded, dimeric orientation of the carb-oxy-lic acid functionalities. ...[more]

PMID: 21754381

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2,6-Bis(trifluoro-meth-yl)benzoic acid.

Project description:The title compound, C(9)H(4)F(6)O(2), contains two mol-ecules in the asymmetric unit, one of which exhibits disorder in both of its trifluoro-methyl groups. The dihedral angles between the benzene ring and the carboxyl group are 71.5 (2) and 99.3 (2)° in the two independent mol-ecules. The compound exhibits a catemeric structure resulting from inter-molecular O-H⋯O hydrogen bonding between the carboxyl groups.

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Second monoclinic polymorph of 4-[(1H-benzimidazol-1-yl)meth-yl]benzoic acid.

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Ortho-rhom-bic polymorph of 4-[(1H-benzimidazol-1-yl)meth-yl]benzoic acid.

Project description:We reported recently the first polymorph of the title compound [Kuai & Cheng (2011a ?). Acta Cryst., E67, o2787]. A second polymorph of the title compound, C(15)H(12)N(2)O(2), was unexpectedly obtained by the hydro-thermal reaction of the title compound with manganese chloride in the presence of potassium hydroxide at 413?K. The benzimidazole ring system is almost planar, with a maximum deviation from the mean plane of 0.015?(2)?Å. The benzimidazole and benzene rings are inclined at a dihedral angle of 79.00?(1)°. In the crystal, adjacent mol-ecules are connected through O-H?N hydrogen bonds into a one-dimensional chain along the [001] direction.

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