Dimethyl 2-(methyl-amino-methyl-ene)malonate

Area of Science:

• Crystal engineering
• Supramolecular chemistry
• Organic chemistry

Background:

• Push-pull alkenes are versatile organic compounds with applications in materials science.
• Understanding intermolecular interactions is crucial for designing functional crystalline materials.
• Crystal twinning can influence material properties and requires detailed structural analysis.

Purpose of the Study:

• To elucidate the crystal structure of a specific push-pull alkene compound (C(7)H(11)NO(4)).
• To investigate the role of intermolecular interactions (N-H⋯O and C-H⋯O) in crystal packing.
• To characterize the non-merohedral twinning behavior observed in the crystal.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of intermolecular contacts, including hydrogen bonds (N-H⋯O) and C-H⋯O interactions, was performed.
• Twin refinement was carried out to determine the ratio of the twin components.

Main Results:

• The crystal structure of C(7)H(11)NO(4) was successfully determined, revealing Z' = 4 (two independent molecules).
• Intermolecular N-H⋯O hydrogen bonds link molecules into independent chains.
• Intermolecular C-H⋯O contacts further connect these chains, forming an extensive three-dimensional network.
• The crystal was identified as a non-merohedral twin with a specific component ratio (0.442:0.558).

Conclusions:

• The crystal structure of the push-pull alkene is stabilized by a combination of N-H⋯O and C-H⋯O interactions.
• The observed molecular arrangement leads to the formation of a robust 3D supramolecular network.
• The presence and characterization of non-merohedral twinning provide insights into crystal growth and potential polymorphic behavior.