Acta Crystallographica Section E

Structure Reports Online

Volume 69, Part 8 (August 2013)

organic compounds

Acta Cryst. (2013). E69, o1357-o1358    [ doi:10.1107/S160053681302062X ]


K. Marciniec, A. Maslankiewicz, J. Kusz and M. Nowak

Abstract: In the title compound, C9H8N2O2S, the sulfamoyl -NH2 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 R22(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 R22(10) motif.

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