159 research outputs found
The herbicide triflusulfuron-methyl
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
A 1:1 co-crystal of the herbicide triflusulfuron-methyl and its degradation product triazine amine
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 via a pair of complementary N—H⋯N hydrogen bonds, similar to the monoclinic crystal structure of the parent compound triflusulfuron-methyl [Mereiter (2011 ▶). Acta Cryst. E67, 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 Os⋯Cc = 2.802 (5) Å and Oc⋯Ns = 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 a 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 CF3 group is partly orientationally disordered
(η5-Cyclopentadienyl)(propionitrile-κN)bis(triphenylphosphine-κP)ruthenium(II) trifluoromethanesulfonate
The title compound, [Ru(C5H5)(C3H5N)(C18H15P)2]CF3SO3, forms yellow crystals with a distinctly hemimorphic habit. It contains a half-sandwich complex of ruthenium with a three-legged piano-stool geometry, with Ru—P = 2.3585 (4) and 2.3312 (4) Å, and Ru—N = 2.0422 (15) Å as the legs. The CF3SO3
− anion is anchored in the crystal lattice by C—H⋯O and C—H⋯F hydrogen bonds, with C⋯F,O distances starting at 3.125 (2) Å
(3β,18β,20β)-N-Ethoxycarbonylmethyl-3-nitrato-11-oxoolean-12-ene-29-carboxamide methanol monosolvate
The title compound, C34H52N2O7·CH4O, is the methanol solvate of a difunctionalized derivative of the therapeutic agent 18β-glycyrrhetinic acid, a pentacyclic triterpene. The five six-membered rings of the glycyrrhetinic acid moiety show normal geometries, with four rings in chair conformations and the unsaturated ring in a half-chair conformation. This moiety is substituted by a nitrate ester group and an O-ethylglycine group. In the crystal, the nonsolvent molecules are packed parallel to (010) in a herringbone fashion with the nitrato, ethylglycine and methanol-O atom being proximate. The methanol solvent molecule is anchored via a donated O—H⋯Oacyl and an accepted N—H⋯O hydrogen bond, giving rise to infinite zigzag chains of hydrogen bonds parallel to [100]. Two weak intermolecular C—H⋯O interactions to the methanol and to an acyl oxygen establish links along [100] and [010], respectively
[1,1′-Diphenyl-3,3′-(propane-1,3-diyldinitrilo)dibut-1-enolato]copper(II)
The title compound, [Cu(C23H24N2O2)] or [Cu{(BA)2pn}], where (BA)2pn is 1,1′-diphenyl-3,3′-(propane-1,3-diyldinitrilo)dibut-1-enolate, is a mononuclear copper(II) complex, located on a twofold axis. The four-coordinate CuII atom is in a tetrahedrally distorted square plane defined by the N and O atoms of the Schiff base ligand. In the tetradentate ligand, the two chelate rings are twisted relative to each other, making a dihedral angle of 36.57 (3)°
(1R,2R)-1,2-Diphenyl-1,2-bis(1H-tetrazol-1-yl)ethane
The title compound, C16H14N8, is a new chiral ligand designed for applications in supramolecular chemistry and Fe2+ spin-crossover complexes. The crystal structure shows a herring-bone arrangement of the molecules, which are mutually linked via intermolecular C—H⋯N interactions mainly donated by the alkyl and tetrazole H atoms
{2,2′-[3-Azapentane-1,5-diylbis(nitrilomethylidyne)]dipyrrol-1-yl}(4-methylpyridine)cobalt(III) tetraphenylborate
The title compound, [Co(C14H17N5)(C6H7N)](C24H20B) or [Co{(pyrrole)2dien}(4-Mepy)]BPh4 where (pyrrole)2dien is 2,2′-[(3-azapentane-1,5-diylbis(nitrilomethylidyne)]dipyrrole and 4-Mepy is 4-methylpyridine, contains a pentadentate (pyrrole)2dien ligand furnishing an N5 set, such that two of the pyrrole N atoms and two of the dien N atoms occupy the equatorial positions while one of the imine N atoms of the (pyrrole)2dien ligand occupies the axial position. The 4-methylpyridine ligand occupies an axial position trans to one of the imine N atoms of the pentadentate ligand. In the observed conformation of the pentadentate ligand, the pyrrole rings attain asymmetrical positions owing to the structural demands. The geometry of the resulting CoN6 coordination can be described as distorted octahedral
(Butane-1,4-diyl)(trimethylphosphane-κP)[tris(3,5-dimethylpyrazol-1- yl-κN 2)hydroborato]iridium(III)
In the mononuclear title iridium(III) complex, [Ir(C4H8)-
(C15H22BN6)(C3H9P)], which is based on the [tris(3,5-
dimethylpyrazol-1-yl)hydroborato]iridium moiety, Ir[TpMe2],
the IrIII atom is coordinated by a chelating butane-1,4-diyl
fragment and a trimethylphosphane ligand in a modestly
distorted octahedral coordination environment formed by
three facial N, two C and one P atom. The iridium–butane-1,4-
diyl ring has an envelope conformation. This ring is disordered
because alternately the second or the third C atom of the
butane-1,4-diyl fragment function as an envelope flap atom
(the occupancy ratio is 1:1). In the crystal, molecules are
organized into densely packed columns extending along [101].
Coherence between the molecules is essentially based on van
der Waals interactionsFEDER CTQ2010–17476Consolider-Ingenio 2010 CSD2007–00006Junta de Andalucía FQM-119 P09-FQM-483
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