9-(1,1-Dimethyl-3-oxobut-yl)adenine

Area of Science:

• Crystallography
• Chemical Physics

Background:

• Understanding molecular structure is crucial for predicting chemical properties.
• Crystal structure analysis provides detailed information about atomic arrangements and intermolecular interactions.

Purpose of the Study:

• To elucidate the crystal structure of the compound C(11)H(15)N(5)O.
• To investigate the planarity of imidazole and pyrimidine rings and their relative orientation.
• To identify the intermolecular forces stabilizing the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• Analysis of bond lengths, bond angles, and dihedral angles provided insights into molecular geometry.
• Identification of hydrogen bonds and pi-pi interactions characterized the crystal packing.

Main Results:

• The compound C(11)H(15)N(5)O crystallizes with two independent molecules in the asymmetric unit.
• Both molecules exhibit essentially planar imidazole and pyrimidine rings with minimal deviations.
• The crystal structure is stabilized by intermolecular N-H⋯N hydrogen bonds forming chains, further linked by weak π-π contacts.

Conclusions:

• The determined crystal structure reveals a specific arrangement of planar heterocyclic rings.
• Intermolecular hydrogen bonding and π-π interactions are key factors in the crystal packing.
• This structural information is fundamental for further studies on the compound's physical and chemical behavior.