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Related Experiment Video

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A Strategy for Sensitive, Large Scale Quantitative Metabolomics

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Published on: May 27, 2014

3,5-Bis(benz-yloxy)benzoic acid.

Rodolfo Moreno-Fuquen¹, Carlos Grande, Rigoberto C Advincula

¹Departamento de Química, Facultad de Ciencias, Universidad del Valle, Apartado 25360, Santiago de Cali, Colombia.

Acta Crystallographica. Section E, Structure Reports Online

|January 4, 2013

Summary

This summary is machine-generated.

This study details the crystal structure of a C(21)H(18)O(4) compound, revealing disordered benzyl rings and specific molecular conformations. Hydrogen bonds and weak interactions link molecules into crystal chains.

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Area of Science:

Crystallography
Organic Chemistry
Materials Science

Background:

Understanding molecular structure and intermolecular interactions is crucial for predicting material properties.
The specific compound C(21)H(18)O(4) presents an interesting case for structural analysis due to its aromatic and aliphatic components.

Purpose of the Study:

To elucidate the detailed crystal structure of the title compound C(21)H(18)O(4).
To analyze the molecular conformation, including benzyl ring disorder and dihedral angles.
To investigate the intermolecular interactions governing crystal packing.

Main Methods:

Single-crystal X-ray diffraction was employed to determine the three-dimensional structure.
Analysis of bond lengths, bond angles, and dihedral angles provided conformational insights.
Identification of hydrogen bonds (O-H⋯O) and weak C-H⋯O interactions characterized crystal packing.

Main Results:

The crystal structure of C(21)H(18)O(4) was successfully resolved.
Outer benzyl rings exhibited disorder over two positions with a 0.50 ratio.
Specific dihedral angles (4.1° and 10.9°) were measured between O-CH(2) groups and the central benzene ring, indicating a syn-anti conformation.
Molecules were observed to form chains along the [010] direction via O-H⋯O hydrogen bonds and C-H⋯O interactions.

Conclusions:

The study provides a precise structural description of C(21)H(18)O(4) at the molecular and crystalline level.
The observed disorder and specific conformations offer insights into the compound's solid-state behavior.
The identified intermolecular interactions are key to understanding the formation of the observed crystal structure and potential material properties.