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Five-Membered Heterocyclic Aromatic Compounds: Overview

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Nucleoside Triphosphates - From Synthesis to Biochemical Characterization

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4,6-Dimethyl-2-p-tolyl-pyrimidine.

Chen Xu, Zhi-Qiang Wang, Fei-Fei Cen

Acta Crystallographica. Section E, Structure Reports Online

|May 18, 2011

Summary

This study details the crystal structure of a C(13)H(14)N(2) compound, revealing specific molecular arrangements and intermolecular interactions. The findings highlight the compound's unique structural features, including disordered methyl groups and C-H⋯π contacts.

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Area of Science:

Crystallography
Organic Chemistry
Materials Science

Background:

Understanding molecular structure is crucial for predicting material properties.
Crystallographic studies provide detailed atomic-level insights into chemical compounds.
Intermolecular forces significantly influence crystal packing and bulk material characteristics.

Purpose of the Study:

To determine the precise three-dimensional crystal structure of the title compound, C(13)H(14)N(2).
To analyze the molecular geometry, including dihedral angles between aromatic rings.
To investigate the nature and role of intermolecular interactions, such as C-H⋯π contacts, in the crystal lattice.

Main Methods:

Single-crystal X-ray diffraction was employed to collect diffraction data.
The crystal structure was solved and refined using established crystallographic software.
Analysis of the molecular structure and intermolecular contacts was performed.

Main Results:

The molecule of C(13)H(14)N(2) was found to lie on a crystallographic mirror plane.
A small dihedral angle of 3.4(2)° was observed between the aromatic rings.
Disordered hydrogen atoms in the methyl groups and infinite chains formed by C-H⋯π contacts perpendicular to the b axis were identified.

Conclusions:

The crystal structure of C(13)H(14)N(2) is characterized by its specific molecular symmetry and arrangement.
The identified intermolecular C-H⋯π contacts play a role in the formation of infinite chains within the crystal structure.
This detailed structural information provides a foundation for further studies on the compound's properties and potential applications.