2,2,2-Trifluoroethyl 5-methyl-1 <i>H</i> -pyrazole-3-carboxylate
The title compound, C<sub>7</sub>H<sub>7</sub>F<sub>3</sub>N<sub>2</sub>O<sub>2</sub>, which exhibits disorder over the terminal tri-fluoro-methyl and methyl entities, is close to planar with the r.m.s. deviation for the non-H/-F atoms being 0.038 Å. In the crystal, the mol-ecules are linked by N-H⋯N inter-actions into a [010] chain with a <i>C</i> <sub>1</sub> <sup>1</sup>(3) motif. The Hirshfeld surface fingerprint plot analysis indicates that the major contributions for the crystal packing are from H⋯F/F⋯H (31.2%), H⋯H (15.9%), H⋯O/O⋯H (15.3%) and H⋯N/N⋯H (10.1%) contacts.
Authors
- Adaı́lton J. Bortoluzzi
- Alex F. C. Flores (ORCID: https://orcid.org/0000-0002-6059-415X)
- Adriano Bof de Oliveira (ORCID: https://orcid.org/0000-0001-9354-280X)
Institutions
- Universidade Federal do Rio Grande (BR)
- Universidade Federal de Santa Catarina (BR)
Publication Details
- Journal
- IUCrData
- Published
- 2026-01-13
- DOI
- https://doi.org/10.1107/s2414314626000192
- Primary Topic
- Crystal structures of chemical compounds
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
- Conselho Nacional de Desenvolvimento Científico e Tecnológico
- Financiadora de Estudos e Projetos
- Rheinische Friedrich-Wilhelms-Universität Bonn
- Division of Graduate Education