2,2,2-Tri-fluoro-ethyl 5-methyl-1H-pyrazole-3-carboxyl-ate.

Area of Science:

• Crystallography
• Chemical Physics

Background:

• Understanding molecular structure and crystal packing is crucial in materials science and drug discovery.
• Disorder in molecular entities can significantly influence bulk properties.

Purpose of the Study:

• To characterize the crystal structure of the title compound (C7H7F3N2O2).
• To analyze the intermolecular interactions and crystal packing forces.
• To investigate the impact of disorder on molecular conformation.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Root-mean-square deviation (r.m.s.d.) analysis was used to assess planarity.
• Hirshfeld surface analysis was performed to quantify intermolecular contact contributions.

Main Results:

• The compound C7H7F3N2O2 exhibits near-planarity with an r.m.s. deviation of 0.038 Å for non-hydrogen and non-fluorine atoms.
• Molecules form [010] chains via N-H⋯N hydrogen bonds, forming a C11(3) motif.
• Hirshfeld surface analysis revealed significant H⋯F/F⋯H (31.2%), H⋯H (15.9%), H⋯O/O⋯H (15.3%), and H⋯N/N⋯H (10.1%) interactions.

Conclusions:

• The crystal structure is stabilized by a combination of hydrogen bonding and van der Waals forces.
• The observed disorder over trifluoromethyl and methyl groups influences the overall molecular arrangement.
• Hirshfeld surface analysis provides detailed insights into the dominant intermolecular forces governing crystal packing.