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Methyl 2-(N-ethyl-methane-sulfonamido)benzoate
Acta Crystallographica. Section E, Structure Reports Online
|January 5, 2011
Summary
This study details the molecular structure of a novel sulfur-containing compound, C(11)H(15)NO(4)S. Crystal analysis reveals specific atomic arrangements and intermolecular interactions, including hydrogen bonds forming dimers.
Area of Science:
- Crystallography
- Molecular Chemistry
- Organic Chemistry
Background:
- Understanding the precise three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
- Sulfur-containing organic compounds exhibit diverse applications in pharmaceuticals, materials science, and catalysis.
- Detailed structural analysis provides fundamental insights into molecular behavior.
Purpose of the Study:
- To elucidate the crystal structure of the title compound, C(11)H(15)NO(4)S.
- To characterize the local atomic environment around the sulfur atom.
- To investigate intermolecular interactions governing the solid-state packing.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Analysis of bond lengths, bond angles, and dihedral angles provided detailed geometric information.
- Identification and analysis of intermolecular interactions, such as hydrogen bonds.
Main Results:
- The sulfur atom in C(11)H(15)NO(4)S adopts a distorted tetrahedral geometry.
- The methoxy-carbonyl group is positioned at a dihedral angle of 11.8° relative to the benzene ring.
- Intermolecular C-H⋯O hydrogen bonds were observed, leading to the formation of centrosymmetric dimers in the crystal lattice.
Conclusions:
- The study provides a precise structural description of C(11)H(15)NO(4)S at the molecular and crystalline level.
- The observed hydrogen bonding pattern dictates the self-assembly of molecules into dimers, influencing bulk properties.
- This structural data serves as a foundation for further investigations into the compound's chemical and physical characteristics.
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