A 1:1 co-crystal of the herbicide triflusulfuron-methyl and its degradation product triazine amine
Identifieur interne : 002491 ( Main/Exploration ); précédent : 002490; suivant : 002492A 1:1 co-crystal of the herbicide triflusulfuron-methyl and its degradation product triazine amine
Auteurs : Kurt Mereiter [Autriche]Source :
- Acta Crystallographica Section E: Structure Reports Online [ 1600-5368 ] ; 2011.
Abstract
The herbicide triflusulfuron-methyl (systematic name: methyl 2-{[4-dimethylamino-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoylsulfamoyl}-3-methylbenzoate) and its degradation product triazine amine [systematic name: 2-amino-4-dimethylamino-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine] form a triclinic 1:1 co-crystal of the title compound, C7H10F3N5O·C17H19F3N6O6S, in which its two components are connected
Url:
DOI: 10.1107/S1600536811031631
PubMed: 22058947
PubMed Central: 3200658
Affiliations:
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<front><div type="abstract" xml:lang="en"><p>The herbicide triflusulfuron-methyl (systematic name: methyl 2-{[4-dimethylamino-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]carbamoylsulfamoyl}-3-methylbenzoate) and its degradation product triazine amine [systematic name: 2-amino-4-dimethylamino-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine] form a triclinic 1:1 co-crystal of the title compound, C<sub>7</sub>
H<sub>10</sub>
F<sub>3</sub>
N<sub>5</sub>
O·C<sub>17</sub>
H<sub>19</sub>
F<sub>3</sub>
N<sub>6</sub>
O<sub>6</sub>
S, in which its two components are connected <italic>via</italic>
a pair of complementary N—H⋯N hydrogen bonds, similar to the monoclinic crystal structure of the parent compound triflusulfuron-methyl [Mereiter (2011<xref ref-type="bibr" rid="bb4"> ▶</xref>
). <italic>Acta Cryst.</italic>
E<bold>67</bold>
, o1778–o1779] in which a pair of molecules related by a twofold axis are linked by two N—H⋯N bonds. The triflusulfuron-methyl molecules of both crystal structures are similar in geometric parameters and conformation, which is due to stiffening by a short intramolecular N—H⋯N bond [N⋯N = 2.620 (4) Å] and an intramolecular dipole–dipole interaction between the sulfamide and the carboxyl moieties, with O<sub>s</sub>
⋯C<sub>c</sub>
= 2.802 (5) Å and O<sub>c</sub>
⋯N<sub>s</sub>
= 2.846 (4) Å. Intermolecular N—H⋯O hydrogen bonds and slipped π–π stacking interactions between the diaminotriazine moieties [perpendicular distances of 3.25 Å within hydrogen-bonded tetramers and 3.27 Å between adjacent tetramers] link the two constituents of the co-crystal into columns parallel to the <italic>a</italic>
axis. An intramolecular C—H⋯O hydrogen bond occurs in the triflusulfuron-methyl molecule and intermolecular C—H⋯O interactions between triflusulfuron-methyl molecules occur in the crystal structure. In the triflusulfuron-methyl molecule the dihedral angle between the least-squares planes of the two rings is 75.8 (1)°. In the triazine molecule, the CF<sub>3</sub>
group is partly orientationally disordered.</p>
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