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(R)-2-hydroxy-3-iodo-2-methylpropyl 4-nitrobenzenesulfonate
G Sun1, F R Fronczek, R D Gandour
1Department of Chemistry, Louisiana State University, Baton Rouge 70803-1804.
Summary
The study found that the computed global minimum conformation of the title compound matches its observed crystal structure. This molecular conformation is stabilized by weak intermolecular hydrogen bonding between oxygen and sulfur atoms.
Area of Science:
- Chemical Crystallography
- Computational Chemistry
- Molecular Modeling
Background:
- Understanding molecular conformation is crucial in chemistry.
- Crystal structure analysis provides insights into molecular geometry and interactions.
- Computational methods aid in predicting and verifying molecular structures.
Purpose of the Study:
- To determine the global minimum conformation of the title compound.
- To compare the computed conformation with the experimentally observed crystal structure.
- To investigate intermolecular interactions in the crystal.
Main Methods:
- Conformational analysis using PCMODEL software.
- X-ray crystallography for determining crystal structure.
- Analysis of torsion angles and hydrogen bonding.
Main Results:
- The computed global minimum conformation aligns with the observed crystal structure.
- Specific torsion angles (I--CH2--C--CH2O, ICH2--C--CH2--O, C--CH2--O--S, CH2--O--S--C) were determined.
- Weak intermolecular hydrogen bonds (O...O distance 2.927 Å) were identified.
Conclusions:
- The computational model accurately predicts the molecular conformation in the solid state.
- Intermolecular hydrogen bonding plays a role in stabilizing the crystal structure.
- The study validates the use of PCMODEL for conformational analysis.