Cynarine monohydrate from synchrotron powder X-ray diffraction data.

Area of Science:

• Crystallography
• Materials Science
• Organic Chemistry

Background:

• Cynarine, a complex organic molecule, was investigated for its crystalline properties.
• Understanding the crystal structure is crucial for its chemical and physical characterization.

Purpose of the Study:

• To determine the crystal structure of cynarine monohydrate.
• To elucidate the hydrogen bonding network within the crystal lattice.
• To optimize the crystal structure using computational methods.

Main Methods:

• Synchrotron powder X-ray diffraction (XRD) data collection and refinement.
• Density functional theory (DFT) calculations for structural optimization.
• Analysis of hydrogen bonding interactions.

Main Results:

• Cynarine crystallizes as a monohydrate, contrary to its anhydrous purchase form.
• The crystal structure features alternating hydrocarbon and hydrogen-bonding layers parallel to the bc plane.
• Extensive hydrogen bonding, including intermolecular and intramolecular interactions, was identified, involving carboxylic acid and hydroxyl groups.

Conclusions:

• The crystal structure of cynarine monohydrate has been successfully solved and refined.
• Hydrogen bonding plays a critical role in stabilizing the crystal lattice.
• The characterized powder diffraction pattern is submitted for database inclusion.