Methyl (2E)-2-cyano-3-(dimethyl-amino)-prop-2-enoate.

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure

Background:

• Understanding molecular interactions is crucial in materials science.
• The study of organic compounds provides insights into chemical bonding and reactivity.
• Crystal engineering aims to design materials with specific properties based on intermolecular forces.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(7)H(10)N(2)O(2).
• To analyze the conformational aspects of the dimethyl-amino and acrylate groups.
• To investigate the intermolecular interactions, specifically hydrogen bonding, governing crystal packing.

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 conformational details.
• Hydrogen bond analysis identified the types and geometries of interactions (C-H/H⋯O and C-H⋯N).

Main Results:

• The crystal structure of C(7)H(10)N(2)O(2) was successfully determined.
• A dihedral angle of 11.6(1)° was observed between the dimethyl-amino group and the acrylate fragment.
• Molecules form inversion dimers through bifurcated C-H/H⋯O hydrogen bonds, further assembling into chains via C-H⋯N hydrogen bonds along the a-axis.

Conclusions:

• The study provides a detailed structural characterization of C(7)H(10)N(2)O(2).
• The observed molecular conformation and hydrogen bonding network are key features of its crystal packing.
• These findings contribute to the understanding of structure-property relationships in organic crystalline materials.