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N-Butyl-4,6-diphenyl-pyrimidin-2-amine
Acta Crystallographica. Section E, Structure Reports Online
|January 6, 2012
Summary
This study details the crystal structure of a C(20)H(21)N(3) compound, revealing specific molecular orientations and hydrogen bonding. The crystal structure is stabilized by N-H⋯N hydrogen bonds and weak π-π interactions.
Area of Science:
- Crystallography
- Organic Chemistry
- Molecular Structure
Background:
- Understanding the three-dimensional arrangement of atoms in organic compounds is crucial for predicting their properties and reactivity.
- Crystal structure analysis provides detailed insights into molecular conformation and intermolecular interactions.
Purpose of the Study:
- To elucidate the crystal structure of the title compound, C(20)H(21)N(3).
- To characterize the molecular geometry, including dihedral angles between aromatic rings.
- To identify and describe intermolecular interactions 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 geometric information.
- Identification of hydrogen bonds and π-π interactions was performed.
Main Results:
- The pyrimidine ring exhibits dihedral angles of 51.57(4)° and 2.49(4)° with the two phenyl rings.
- A dihedral angle of 50.44(4)° was observed between the two terminal phenyl rings.
- Adjacent molecules form an inversion dimer through N-H⋯N hydrogen bonds, creating an R(2)(2)(8) ring motif.
- Weak π-π interactions with a centroid-centroid distance of 3.6065(5) Å further stabilize the crystal structure.
Conclusions:
- The crystal structure of C(20)H(21)N(3) is characterized by specific ring inclinations and intermolecular forces.
- N-H⋯N hydrogen bonding and π-π interactions play significant roles in the crystal packing and stability.
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