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Published on: April 22, 2022
Dihydro-myricetin hexa-acetate.
Summary
The crystal structure of 2,3-di-acetoxy-5-[(2RS,3RS)-3,5,7-triacetoxy-4-oxochromen-2-yl]phenyl acetate was determined. Molecular interactions, including C-H⋯O bonds and π-π stacking, were observed in the crystal lattice.
Area of Science:
- Crystallography
- Organic Chemistry
- Molecular Structure Analysis
Background:
- Understanding the three-dimensional structure of organic compounds is crucial for predicting their properties and reactivity.
- Chromone derivatives are known for their diverse biological activities and structural variations.
Purpose of the Study:
- To elucidate the crystal structure of the title compound, 2,3-di-acetoxy-5-[(2RS,3RS)-3,5,7-triacetoxy-4-oxochromen-2-yl]phenyl acetate.
- To analyze the molecular conformation and intermolecular interactions within the crystal.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Analysis of bond lengths, bond angles, dihedral angles, and intermolecular interactions (e.g., hydrogen bonds, π-π stacking).
Main Results:
- The heterocyclic ring of the title compound adopts a distorted half-chair conformation.
- The dihedral angle between the two aromatic rings is 57.81(8)°.
- Intermolecular interactions observed include C-H⋯O bonds, aromatic π-π stacking (centroid-centroid separation = 3.6206(9) Å), and C-H⋯π interactions.
Conclusions:
- The study provides detailed structural information on a specific chromone derivative.
- The identified intermolecular interactions offer insights into the packing arrangement and stability of the compound in the solid state.