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Two tautomers in the same crystal: 3-(4-fluoro-phen-yl)-1H-pyrazole and 5-(4-fluoro-phen-yl)-1H-pyrazole.

ABSTRACT: The title co-crystal, 3-(4-fluoro-phen-yl)-1H-pyrazole-5-(4-fluoro-phen-yl)-1H-pyrazole (1/1), C9H7FN2, crystallizes with four independent mol-ecules (A, B, C and D) in the asymmetric unit exhibiting two tautomeric forms (A and D; B and C) due to N-H proton exchange between the two N atoms of the pyrazole ring. The dihedral angles between the mean planes of the pyrazole and benzene rings are 15.6?(1), 19.8?(9), 14.0?(1) and 10.7?(7)° in mol-ecules A, B, C and D, respectively. In the crystal, N-H?N hydrogen bonds link the four mol-ecules in the asymmetric unit into a ring with an R 4 (4)(12) motif. Furthermore, weak C-H?F inter-actions link the mol-ecules into a three-dimensional network.

SUBMITTER: Yamuna TS 

PROVIDER: S-EPMC4186127 | biostudies-literature | 2014 Sep

REPOSITORIES: biostudies-literature

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Two tautomers in the same crystal: 3-(4-fluoro-phen-yl)-1H-pyrazole and 5-(4-fluoro-phen-yl)-1H-pyrazole.

Yamuna Thammarse S TS   Kaur Manpreet M   Jasinski Jerry P JP   Anderson Brian J BJ   Yathirajan H S HS  

Acta crystallographica. Section E, Structure reports online 20140801 Pt 9

The title co-crystal, 3-(4-fluoro-phen-yl)-1H-pyrazole-5-(4-fluoro-phen-yl)-1H-pyrazole (1/1), C9H7FN2, crystallizes with four independent mol-ecules (A, B, C and D) in the asymmetric unit exhibiting two tautomeric forms (A and D; B and C) due to N-H proton exchange between the two N atoms of the pyrazole ring. The dihedral angles between the mean planes of the pyrazole and benzene rings are 15.6 (1), 19.8 (9), 14.0 (1) and 10.7 (7)° in mol-ecules A, B, C and D, respectively. In the crystal, N-H  ...[more]

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