Acta Cryst. (2009). C65, o624-o629 [ doi:10.1107/S0108270109045673 ]
Abstract: The 2-aminobenzothiazole sulfonation intermediate 2,3-dihydro-1,3-benzothiazol-2-iminium monohydrogen sulfate, C7H7N2S+·HSO4-, (I), and the final product 2-iminio-2,3-dihydro-1,3-benzothiazole-6-sulfonate, C7H6N2O3S2, (II), both have the endocyclic N atom protonated; compound (I) exists as an ion pair and (II) forms a zwitterion. Intermolecular N-H
O and O-HO hydrogen bonds are seen in both structures, with bonding energy (calculated on the basis of density functional theory) ranging from 1.06 to 14.15 kcal mol-1. Hydrogen bonding in (I) and (II) creates DDDD and C(8)C(9)C(9) first-level graph sets, respectively. Face-to-face stacking interactions are observed in both (I) and (II), but they are extremely weak.
Formula: C7H7N2S+·HSO4- and C7H6N2O3S2
 |   Structure factor file (CIF format) (88.5 kbytes) |
| Structure factor file (CIF format) (75.6 kbytes) |
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