2-[Hy-droxy(2-meth-oxy-phenyl)methyl]acrylonitrile

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• The title compound, C(11)H(11)NO(2), presents an interesting molecular structure for investigation.
• Understanding molecular packing and intermolecular interactions is crucial in crystal engineering.

Purpose of the Study:

• To elucidate the crystal structure of the title compound.
• To analyze the molecular conformation and identify any significant intermolecular interactions.
• To investigate the presence and implications of voids within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• Crystallographic data analysis included assessing molecular geometry and packing arrangements.
• The SQUEEZE routine in PLATON was utilized to account for solvent-accessible voids.

Main Results:

• The crystal structure of C(11)H(11)NO(2) was determined, revealing a dihedral angle of 85.7° between the benzene ring and the acryl group.
• Large accessible voids (186.9 ų) were identified within the unit cell, likely hosting disordered solvent molecules.
• No classical or nonclassical hydrogen bonds were observed, potentially due to the orientation of the hydroxyl group towards a void.

Conclusions:

• The molecular structure exhibits a near-orthogonal arrangement between the aromatic and acryl moieties.
• The presence of significant solvent-accessible voids influences the crystal's diffraction properties.
• The absence of hydrogen bonding is attributed to the specific molecular conformation and void accessibility.