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In the crystal structure of the title compound, C22H21N3O2, the packing of the mol­ecules is mainly governed by inter­molecular C—H⋯O hydrogen bonds and π–π inter­actions. [ABSTRACT FROM AUTHOR]

Two novel porous metal–organic frameworks {Zn7(btc)4(dmtrz)2(H2O)5}n(1) and {[Zn6(btc)4(dmtrz)3]·3H3O·2H2O}n(2) (H3btc = 1,3,5-benzenetricarboxylic acid, Hdmtrz = 3,5-dimethyl-1H-1,2,4-triazole) have been solvothermally synthesized. Single-crystal structure analysis reveals that both structure 1and 2contain special triazole-carboxylate shared paddle-wheel units. The crucial factors to the assembly of such paddle-wheel units are discussed. Gas adsorption studies suggest that 2is a potential microporous material for adsorptive separation of CO2over N2. [ABSTRACT FROM AUTHOR]

A variety of novel 3-(α-hydroxymethylene)pyrrolidine-2,4-dione derivatives containing a cyclopropane moiety were designed and synthesized in satisfactory yields. Their structures were confirmed by 1H NMR and HRMS. The bioassays indicated that most of the title compounds displayed some extent herbicidal activities at 100 mg/mL. [ABSTRACT FROM AUTHOR]

The molecular structures of 2-[4-chloro-2-fluoro-5-(prop- 2-ynyloxy)phenyl]-1,3,4,5,6,7-hexahydroisoindole-1,3-dione, C17H13ClFNO3, (I). and the isomeric compound 2-[4-chloro-2-fluoro-5-(prop-2-ynyloxy)phenyl]-cis-1,3,3a,4,7,-7a-hexahydroisoindole-1,3-dione, (II), are, as anticipated, significantly different in their conformations and in the distances between the farthest two atoms. The six-membered ring of the 1,3,4,5,6,7-hexahydroisoindole-1,3-dione moiety in (I) adopts a half-chair conformation. The dihedral angle between the five-membered dione ring of (I) and the benzene ring is 50.96 (7)°. The six-membered ring of the cis-1,3,3a,4,7 ,7a-hexahydroisoindole-1,3-dione moiety in (II) adopts a boat conformation. The dihedral angle in (II) between the five-membered dione ring and the benzene ring is 61.03 (13)°. In the crystal structures, the molecules are linked by C—H··· hydrogen bonds and weak π-π interactions. Compound (I) is a much more potent herbicide than (II). The Cl···H distances between the farthest two atoms in (I) and (II) are 11.37 and 9.97 Å, respectively. [ABSTRACT FROM AUTHOR]

The structures of methyl 5-[2-chloro-4-(trifluoromethyl)Phenoxy]-2-nitrobenzoate, C15H9ClF3N3O5, (I), methyl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydro-pyrimidin-1-y1]benzoate, C14H10ClF3N2O4, (II), and 2-[4-chloro-2-fluoro-5(prop-2-ynyloxy)phenyl]-4-(trifluoromethyl)piperidine-2.6-dione, C15H10ClF4NO3, (III), are similar in their dihedral angles and in the distances between the farthest two atoms. There are two independent molecules in the structure of (I). The dihedral angles between the two aromatic rings in each molecule in (I), between the benzene and tetrahydropyrimidine rings in (II), and between the benzene ring and the five-atom planar portion of the piperidine-2,6-dione ring in (III) are 80.78 (11)189.75 (11), 89.13 (9) and 87.52 (13)°, respectively. The distances between the farthest two atoms, viz. O···F in the two molecules of (I), and Cl···F in (II) and (III), are 11.763 (7)111.953 (6), 10.734 (10) and 10.889 (9) Å, respectively. In all three crystal structures, the molecules are linked to generate sheets of molecules via C—H···O interactions. [ABSTRACT FROM AUTHOR]

In the title compound, C19H27N3OS, the central thienopyrimidine ring system is essentially planar. The cyclohexene ring adopts a half-chair conformation, while the piperidine ring is in a standard chair conformation. There is an intramolecular C—H...O hydrogen bond, which stabilizes the molecular structure. The crystal packing is stabilized by C—H...π interactions. [ABSTRACT FROM AUTHOR]

The title compound, C16H15F3N2O3, is composed of a 3-(tri­fluoro­methyl)­phenyl ring and a pyridazinone ring, which are approximately coplanar, and an ethyl acetate group on the pyridazinone ring. In the crystal structure, centrosymmetric­ally related mol­ecules form dimers through non-classical intermolecular C—H⋯O hydrogen bonds. [ABSTRACT FROM AUTHOR]

The molecular structures of ethyl 5-amino-3-(4,6-dimethylpyrimidin-2-ylamino)-1-methyl-1H-pyrazole-4-carboxylate, C13H18N6O2, (I), and ethyl 5-amino-3-(4,6-dimethylpyrimidin-2-ylamino)-1-(2-nitrophenylsulfonyl)-1H-pyrazole-4-carboxylate, C18H19N7O6S, (II), have been determined. There are two intramolecular N—H…O bonds and one intermolecular N—H…O hydrogen bond in (I). The rings formed by the N—H…O hydrogen bonds are almost planar. In (II), three intramolecular N—H…O hydrogen bonds exist. [ABSTRACT FROM AUTHOR]

The title mol­ecule, C11H9FN2O, was synthesized from 3,6-difluoro­pyridazine, benz­yl alcohol and sodium hydro­xide in CH3CN under reflux. The asymmetric unit contains two independent mol­ecules with nearly identical geometry. In the crystal structure, the mol­ecules are linked by weak inter­molecular C—H⋯F hydrogen bonds and C—H⋯π inter­actions. [ABSTRACT FROM AUTHOR]

The title mol­ecule, C17H25N5O3S2, belongs to the family of bis-heterocycles. In the crystal structure, there are one intra- and two inter­molecular hydrogen bonds. One of the two pyrazole rings and the six-membered ring formed by the intra­molecular hydrogen bond are approximately coplanar. [ABSTRACT FROM AUTHOR]

The crystal structure of the title compound, C18H20N6O3, is stabilized by N—H⋯O and N—H⋯N hydrogen bonds. [ABSTRACT FROM AUTHOR]