2,6-Dichloro-7-isopropyl-7H-purine

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Understanding molecular structure and intermolecular interactions is crucial in chemistry.
• Crystal packing influences material properties and reactivity.
• Planar heterocyclic systems like imidazole and pyrimidine are common in pharmaceuticals and organic materials.

Purpose of the Study:

• To elucidate the crystal structure of the title molecule C(8)H(8)Cl(2)N(4).
• To analyze the planarity of the imidazole and pyrimidine rings and their relative orientation.
• To investigate the crystal packing and intermolecular interactions.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of bond lengths, bond angles, and dihedral angles provided insights into molecular geometry.
• Intermolecular distances and packing arrangements were examined.

Main Results:

• The molecule C(8)H(8)Cl(2)N(4) features essentially planar imidazole and pyrimidine rings.
• A small dihedral angle of 1.32(8)° was observed between the imidazole and pyrimidine rings.
• The fused-ring systems stack parallel to the bc plane in the crystal, with a centroid-centroid distance of 3.5189(9) Å between pyrimidine rings.

Conclusions:

• The study provides precise structural data for C(8)H(8)Cl(2)N(4).
• The observed planarity and stacking arrangement offer insights into intermolecular forces governing crystal formation.
• This structural information can be valuable for designing related compounds with specific properties.