4-Benzyl-sulfanyl-1H-pyrazolo-[3,4-d]pyrimidine

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Pyrazolo-[3,4-d]pyrimidine derivatives are important scaffolds in medicinal chemistry.
• Understanding the solid-state structure is crucial for drug design and material properties.

Purpose of the Study:

• To elucidate the crystal structure of the title compound (C12H10N4S).
• To investigate the intermolecular interactions and packing in the solid state.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of bond lengths, bond angles, and intermolecular interactions (hydrogen bonding).

Main Results:

• The pyrazolo-[3,4-d]pyrimidine core is nearly planar, with a maximum deviation of 0.025 Å.
• The phenyl ring is almost perpendicular to the pyrazolo-[3,4-d]pyrimidine system, with a dihedral angle of 71.42°.
• Molecules form inversion dimers through N-H⋯N hydrogen bonds in the crystal lattice.

Conclusions:

• The study provides a detailed structural characterization of the title compound.
• The observed hydrogen bonding pattern influences the crystal packing and molecular assembly.
• This structural information can guide the design of related compounds with specific properties.