Abstract
The molecule of the title compound [systematic name: methyl 2-({[4-dimethylamino-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoyl}sulfamoyl)-3-methylbenzoate], C17H19F3N6O6S, features a nearly planar (r.m.s. deviation = 0.098 Å) dimethylaminotriazinyl-urea group with a short intramolecular N—H⋯N hydrogen bond to a triazine N atom. An intramolecular dipole–dipole interaction between the sulfamide and carboxylate groups, with Os⋯Cc = 2.800 (1) Å and Ns⋯Oc = 2.835 (1) Å, controls the orientation of the methylbenzoate group and the shape of the molecule. The crystal structure is stabilized by intermolecular N—H⋯N hydrogen bonding, C—H⋯X (X = N,O) interactions and arene π–π stacking.
Highlights
H N hydrogen bond to a triazine N atom
The crystal structure is stabilized by intermolecular N—H N hydrogen bonding, C—H X (X = N,O) interactions and arene – stacking
The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry
Summary
R factor = 0.035; wR factor = 0.102; data-to-parameter ratio = 20.6. 2-({[4-dimethylamino-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2yl]carbamoyl}sulfamoyl)-3-methylbenzoate], C17H19F3N6O6S, features a nearly planar (r.m.s. deviation = 0.098 Å) dimethylaminotriazinyl-urea group with a short intramolecular N—. H N hydrogen bond to a triazine N atom. An intramolecular dipole–dipole interaction between the sulfamide and carboxylate groups, with Os Cc = 2.800 (1) Å and Ns Oc. = 2.835 (1) Å, controls the orientation of the methylbenzoate group and the shape of the molecule. The crystal structure is stabilized by intermolecular N—H N hydrogen bonding, C—H X (X = N,O) interactions and arene – stacking
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