Unknown

Dataset Information

0

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

Json Xml
altmetric image

Publications

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]

Similar Datasets

Unknown 5-(3,5-Di-fluoro-phen-yl)-1-(4-fluoro-phen-yl)-3-tri-fluoro-methyl-1H-pyrazole.
| S-EPMC3914069 | biostudies-literature
Unknown 3,5-Bis(4-fluoro-phen-yl)-1-(4-nitro-phen-yl)-4,5-dihydro-1H-pyrazole.
| S-EPMC3515302 | biostudies-literature
Unknown 5-(4-Bromo-phen-yl)-3-(4-fluoro-phen-yl)-1-phenyl-4,5-dihydro-1H-pyrazole.
| S-EPMC3435702 | biostudies-literature
Unknown 3,5-Bis(4-fluoro-phen-yl)-1-phenyl-4,5-dihydro-1H-pyrazole.
| S-EPMC3007318 | biostudies-literature
Unknown 3,5-Bis(4-fluoro-phen-yl)-4,5-dihydro-1H-pyrazole-1-carbaldehyde.
| S-EPMC3120319 | biostudies-literature
Unknown Ethyl 1-benzyl-3-(4-fluoro-phen-yl)-1H-pyrazole-5-carboxyl-ate.
| S-EPMC3051514 | biostudies-literature
Unknown Ethyl 1-(4-chloro-benz-yl)-3-(4-fluoro-phen-yl)-1H-pyrazole-5-carboxyl-ate.
| S-EPMC3120511 | biostudies-literature
Unknown 5-(4-Fluoro-phen-yl)-3-[5-methyl-1-(4-methyl-phen-yl)-1H-1,2,3-triazol-4-yl]-4,5-dihydro-1H-pyrazole-1-carbothio-amide.
| S-EPMC3379505 | biostudies-literature
Unknown Crystal structure of 1-(4-fluoro-phen-yl)-4-(4-meth-oxy-phen-yl)-1H-1,2,3-triazole.
| S-EPMC4571383 | biostudies-literature
Unknown Crystal structure of 2-(4-chloro-3-fluoro-phen-yl)-1H-benzimidazole.
| S-EPMC4459371 | biostudies-literature