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A Strategy for Sensitive, Large Scale Quantitative Metabolomics

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Published on: May 27, 2014

3-Acetyl-benzoic acid.

David E Fixler¹, Jacob M Newman, Roger A Lalancette

¹Carl A. Olson Memorial Laboratories, Department of Chemistry, Rutgers University, Newark, NJ 07102, USA.

Acta Crystallographica. Section E, Structure Reports Online

|May 19, 2011

Summary

This summary is machine-generated.

This study reveals the crystal structure of C(9)H(8)O(3), detailing molecular arrangement through hydrogen bonding and intermolecular contacts. The compound forms dimers in a unique herringbone pattern within the unit cell.

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Area of Science:

Crystallography
Solid-state chemistry
Molecular structure determination

Background:

Understanding molecular interactions is crucial for predicting material properties.
Crystal engineering relies on precise control of intermolecular forces.
The title compound, C(9)H(8)O(3), presents an interesting case for structural analysis.

Purpose of the Study:

To elucidate the detailed crystal structure of C(9)H(8)O(3).
To investigate the role of hydrogen bonding and C-H···O interactions in molecular assembly.
To characterize the observed supramolecular architecture and twinning behavior.

Main Methods:

Single-crystal X-ray diffraction was employed to determine the crystal structure.
Analysis of bond distances, angles, and intermolecular contacts was performed.
Twinning analysis was conducted using crystallographic software.

Main Results:

The crystal structure features essentially planar molecules with minor deviations in carboxyl and acid group orientations.
Centrosymmetric hydrogen bonding between carboxyl groups forms ordered dimers.
These dimers arrange in a herringbone pattern within the unit cell, stabilized by C-H···O contacts.
The crystal exhibited non-merohedral twinning with a specific twin law and domain ratio.

Conclusions:

The crystal packing of C(9)H(8)O(3) is governed by strong carboxyl-carboxyl hydrogen bonding and weaker C-H···O interactions.
The observed herringbone motif highlights specific supramolecular assembly principles.
The presence of twinning provides insights into crystal growth and potential challenges in diffraction studies.