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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...

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Detalles Bibliográficos
Autores principales: Marciniec, Krzysztof, Maślankiewicz, Andrzej, Kusz, Joachim, Nowak, Maria
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
Descripción
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.