2-(4-Morpholine-carbothio-ylsulfan-yl)-acetic acid

Area of Science:

• Crystallography
• Chemical structure analysis
• Organic chemistry

Background:

• Understanding the three-dimensional arrangement of atoms in molecules is crucial for predicting chemical properties and reactivity.
• Morpholine derivatives are prevalent in pharmaceuticals and materials science, necessitating detailed structural characterization.
• Crystal structure analysis provides precise molecular geometry and intermolecular interactions.

Purpose of the Study:

• To determine the crystal structure of the title compound, C(7)H(11)NO(3)S(2).
• To analyze the molecular conformation and symmetry of the independent molecules within the asymmetric unit.
• To investigate the intermolecular interactions, specifically hydrogen bonding, present in the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to collect diffraction data.
• The crystal structure was solved and refined using established crystallographic software.
• Analysis of bond lengths, bond angles, and conformational parameters was performed.

Main Results:

• The asymmetric unit contains two independent molecules of C(7)H(11)NO(3)S(2) with similar structures.
• The morpholine ring adopts a chair conformation in both molecules.
• A planar C(2)N-C(=S)-S fragment was observed, and the molecules are linked by O-H⋯O hydrogen bonds.
• The crystal was identified as a racemic twin, with the minor component refined to 17%.

Conclusions:

• The study provides a precise description of the molecular structure and crystal packing of C(7)H(11)NO(3)S(2).
• The observed hydrogen bonding network plays a significant role in stabilizing the crystal structure.
• The presence of a racemic twin highlights the importance of considering twinning in crystal structure determination.