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Dimethyl 2-(2,4,6-trimethoxy-benz-yl)malonate.

Shou-Xin Liu, Xin Lu, Shi-Rui Gao

Acta Crystallographica. Section E, Structure Reports Online

|May 18, 2011

Summary

This study details the crystal structure of a malonate compound (C15H20O7), revealing specific dihedral angles between the benzene ring and malonate chains. Molecular packing is reinforced by C-H⋯O hydrogen bonds, forming an extended network.

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Area of Science:

Crystallography
Organic Chemistry
Molecular Structure

Background:

Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
Malonate derivatives are important building blocks in organic synthesis and medicinal chemistry.

Purpose of the Study:

To elucidate the detailed crystal structure of the title compound, C15H20O7.
To analyze the spatial relationships between the benzene ring and malonate side chains.
To investigate the intermolecular interactions governing crystal packing.

Main Methods:

Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
Analysis of dihedral angles and bond orientations was performed.
Intermolecular interactions, specifically C-H⋯O hydrogen bonds, were identified and characterized.

Main Results:

The benzene ring exhibited dihedral angles of 69.17(5)° and 80.81(4)° with the two malonate side chains.
The two malonate side chains were oriented at approximately a right angle (86.26(6)°) to each other.
Crystal packing is stabilized by a network of weak, non-classical intermolecular C-H⋯O hydrogen bonds.

Conclusions:

The study provides precise geometric data for the title malonate compound.
The observed molecular conformation and crystal packing are dictated by specific dihedral angles and intermolecular hydrogen bonding.
The findings contribute to the understanding of structure-property relationships in malonate derivatives.