N-(3-Methoxy-phen-yl)-tert-butane-sulfinamide

Area of Science:

• Crystallography
• Chemical Physics
• Molecular Structure

Background:

• Understanding molecular interactions is crucial in chemistry.
• Hydrogen bonding plays a significant role in molecular assembly.
• Disorder in crystal structures provides insights into molecular dynamics.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(11)H(17)NO(2)S.
• To investigate the intermolecular interactions governing the compound's self-assembly.
• To characterize the conformational flexibility of the N(H)S(O)(t)Bu fragment.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of hydrogen bonding networks was performed.
• Disorder modeling was utilized to refine the crystal structure.

Main Results:

• The title compound crystallizes as discrete, centrosymmetric dimers linked by N-H⋯O hydrogen bonds in a head-to-tail arrangement.
• The N(H)S(O)(t)Bu fragment displays positional disorder, with the major component occupying 90.0% of the electron density.
• The observed hydrogen bonding pattern dictates the observed supramolecular architecture.

Conclusions:

• The crystal packing of C(11)H(17)NO(2)S is primarily governed by intermolecular N-H⋯O hydrogen bonds, forming dimers.
• The conformational disorder of the tert-butylsulfinyl group is a notable feature of this structure.
• This study contributes to the understanding of structure-property relationships in organic sulfur compounds.