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5,5-Bis(hydroxy-meth-yl)-2-phenyl-1,3-dioxane
Acta Crystallographica. Section E, Structure Reports Online
|January 5, 2011
Summary
The crystal structure of a C(12)H(16)O(4) compound reveals a chair conformation of its 1,3-dioxane ring. Molecules form chains through hydrogen bonds, with a phenyl group in an equatorial position.
Area of Science:
- Organic Chemistry
- Crystallography
- Molecular Structure
Background:
- Understanding the three-dimensional structure of organic molecules is crucial for predicting their properties and reactivity.
- The 1,3-dioxane ring system is a common motif in organic chemistry, found in various natural products and synthetic compounds.
- Hydrogen bonding plays a significant role in the supramolecular assembly and physical properties of crystalline solids.
Purpose of the Study:
- To determine the precise molecular and crystal structure of the title compound, C(12)H(16)O(4).
- To elucidate the conformational preferences of the 1,3-dioxane ring and the orientation of its substituents.
- To investigate the intermolecular interactions, specifically hydrogen bonding, that govern the crystal packing.
Main Methods:
- Single-crystal X-ray diffraction analysis was employed to collect diffraction data.
- The crystal structure was solved and refined using standard crystallographic software.
- Analysis of bond lengths, bond angles, and intermolecular contacts was performed.
Main Results:
- The 1,3-dioxane ring in the title compound adopts a chair conformation.
- The phenyl substituent at the 2-position is found to occupy an equatorial position.
- Adjacent molecules are linked via O-H⋯O hydrogen bonds, forming a one-dimensional chain structure.
Conclusions:
- The study provides detailed structural information for the C(12)H(16)O(4) compound.
- The observed chair conformation and equatorial phenyl substituent are consistent with conformational analysis of similar systems.
- The hydrogen bonding network dictates the observed chain-like supramolecular architecture in the solid state.
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