Redetermnation of lagochiline monohydrate

Area of Science:

• Crystallography
• Organic Chemistry
• Chemical Physics

Background:

• Previous studies utilized film methods for structural analysis of the C(20)H(36)O(5)·H(2)O compound.
• The precise stereochemistry and hydrogen bonding were not fully elucidated in prior research.

Purpose of the Study:

• To determine the absolute structure of the title compound, C(20)H(36)O(5)·H(2)O.
• To locate hydrogen atoms and establish the stereogenic centers.
• To investigate intra-molecular and inter-molecular hydrogen bonding interactions.

Main Methods:

• Single-crystal X-ray diffraction analysis.
• Determination of atomic coordinates and hydrogen atom positions.
• Analysis of hydrogen bonding networks and ring formation.

Main Results:

• The absolute structure of the compound, C(20)H(36)O(5)·H(2)O, with seven stereogenic centers was established.
• Hydrogen atoms were located, confirming an intra-molecular O-H⋯O hydrogen bond forming an S(6) ring.
• A three-dimensional network of molecules linked by O-H⋯O hydrogen bonds was observed in the crystal structure.

Conclusions:

• The study successfully established the complete three-dimensional structure and stereochemistry of the compound.
• Intra-molecular hydrogen bonding plays a significant role in the molecule's conformation.
• Inter-molecular hydrogen bonding dictates the crystal packing, forming an extensive network.