2-(2,4-Dichloro-phen-oxy)-1-(1H-pyrazol-1-yl)ethanone

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Understanding the solid-state structure of organic compounds is crucial for predicting their physical and chemical properties.
• Pyrazole derivatives and dichlorophenoxy moieties are common in pharmaceuticals and agrochemicals, necessitating structural characterization.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(11)H(8)Cl(2)N(2)O(2).
• To analyze the molecular geometry, including planarity of functional groups and their relative orientation.
• To investigate intermolecular interactions, such as hydrogen bonding, that stabilize the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional structure of the compound.
• Crystallographic data were analyzed to obtain bond lengths, bond angles, and torsion angles.
• Analysis of intermolecular interactions, including hydrogen bonds and their associated motifs, was performed.

Main Results:

• The crystal structure of C(11)H(8)Cl(2)N(2)O(2) was successfully determined.
• The 2,4-dichlorophenoxy and 1H-pyrazole groups exhibit near-planarity, with root-mean-square deviations of 0.0157 and 0.0008 Å, respectively.
• These planar groups are oriented at a dihedral angle of 64.17(5)° relative to each other.
• In the crystal lattice, molecules self-assemble into dimers via inversion-related C-H⋯O hydrogen bonds, forming characteristic R(2)(2)(10) ring motifs.

Conclusions:

• The study provides a detailed structural analysis of a novel dichlorophenoxy pyrazole derivative.
• The observed molecular conformation and hydrogen bonding patterns offer insights into the intermolecular forces governing crystal packing.
• This structural information is valuable for the design and development of related compounds in various chemical applications.