Cargando…
Quinoline-2-sulfonamide
In the title compound, C(9)H(8)N(2)O(2)S, the sulfamoyl –NH(2) group is involved in intermolecular hydrogen bonding with the sulfonamide O and quinoline N atoms. In the crystal, molecules are linked into dimers via pairs of N—H⋯N hydrogen bonds, forming an R (2) (2)(10) motif. The dimers are furth...
Autores principales: | , , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2013
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3793834/ https://www.ncbi.nlm.nih.gov/pubmed/24109421 http://dx.doi.org/10.1107/S160053681302062X |
Sumario: | In the title compound, C(9)H(8)N(2)O(2)S, the sulfamoyl –NH(2) group is involved in intermolecular hydrogen bonding with the sulfonamide O and quinoline N atoms. In the crystal, molecules are linked into dimers via pairs of N—H⋯N hydrogen bonds, forming an R (2) (2)(10) motif. The dimers are further assembled into chains parallel to the b axis through N—H⋯O hydrogen bonds, generating a C(4) motif. The crystal packing is additionally stabilized by intermolecular C—H⋯O interactions. The crystal studied was a non-merohedral twin with a domain ratio of 0.938 (2):0.062 (2). Density functional theory (DFT) calculations, at the B3LYP/6–31 G(d,p) level of theory, were used to optimize the molecular structure and to determine interaction energies for the title compound. The resulting interaction energy is ∼4.4 kcal mol(−1) per bridge for the C(4) chain and ∼5.9 kcal mol(−1) per bridge for the R (2) (2)(10) motif. |
---|