N-(4-Methyl-phenyl-sulfon-yl)succinamic acid

Area of Science:

• Crystallography
• Molecular structure analysis
• Chemical physics

Background:

• Understanding molecular arrangement is crucial for predicting material properties.
• Hydrogen bonding significantly influences crystal lattice formation and stability.
• The specific compound C(11)H(13)NO(5)S has potential applications requiring knowledge of its solid-state structure.

Purpose of the Study:

• To elucidate the three-dimensional crystal structure of the title compound, C(11)H(13)NO(5)S.
• To analyze the spatial arrangement of functional groups within the molecule.
• To identify and characterize intermolecular interactions, specifically hydrogen bonds, governing crystal packing.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the atomic coordinates and unit cell parameters.
• Analysis of bond lengths, bond angles, and dihedral angles provided insights into molecular geometry.
• Intermolecular interactions, including hydrogen bonds, were identified using geometric criteria.

Main Results:

• The crystal structure of C(11)H(13)NO(5)S was successfully determined.
• The amide C=O and carboxyl C=O groups exhibit an anti-parallel orientation.
• A dihedral angle of 69.0(2)° was observed between the benzene ring and the amide group.
• N-H⋯O and O-H⋯O hydrogen bonds were identified, leading to the formation of layered structures parallel to the bc plane.

Conclusions:

• The determined crystal structure provides a detailed molecular blueprint for C(11)H(13)NO(5)S.
• The observed molecular conformation and hydrogen bonding patterns are key features of its solid-state organization.
• These findings contribute to the understanding of structure-property relationships in related chemical compounds.