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The title compound, C22H22N2O4S2, was synthesized by the reaction of 1,4,5,8-naphthalene­tetra­carb­oxy­lic dianhydride with 3-(methyl­sulfan­yl)propyl­amine. The whole mol­ecule is generated by an inversion operation of the asymmetric unit. This mol­ecule has an anti form with the terminal methyl­thio­propyl groups above and below the aromatic di­imide plane, where four intra­molecular C—H⋯O and C—H⋯S hydrogen bonds are present and the O⋯H⋯S angle is 100.8°. DFT calculations revealed slight differences between the solid state and gas phase structures. In the crystal, C—H⋯O and C—H⋯S hydrogen bonds link the mol­ecules into chains along the [2 direction. adjacent chains are inter­connected by π–π inter­actions, forming a two-dimensional network parallel to the (001) plane. Each two-dimensional layer is further packed in an ABAB sequence along the c-axis direction. Hirshfeld surface analysis shows that van der Waals inter­actions make important contributions to the inter­molecular contacts. The most important contacts found in the Hirshfeld surface analysis are H⋯H (44.2%), H⋯O/O⋯H (18.2%), H⋯C/C⋯H (14.4%), and H⋯S/S⋯H (10.2%). [ABSTRACT FROM AUTHOR]

The title compound, (systematic name: N,N'-dibenzyl-3,3'-dimethoxy-1,1'-biphenyl-4,4'-diamine), C28H28N2O2, was synthesized by the reduction of a Schiff base prepared via a condensation reaction between o-dianisidine and benzaldehyde under acidic conditions. The molecule lies on a crystallographic inversion centre so that the asymmetric unit contains one half-molecule. The biphenyl moiety compound is essentially planar. Two intramolecular N--H...O hydrogen bonds occur. The dihedral angle between the terminal phenyl and phenylene rings of a benzidine unit is 48.68 (6)°. The methylene C atom of the benzyl group is disordered over two sets of sites, with occupancy ratio 0.779 (18):0.221 (18). In the crystal, molecules are connected by hydrogen bonding between o-dianisidine O atoms and H atoms of the terminal benzyl groups, forming a one-dimensional ladder-like structure. In the data from DFT calculations, the central biphenyl showed a twisted conformation. [ABSTRACT FROM AUTHOR]

The reaction of copper(I) iodide with 1-[2-(cyclo­hexyl­sulfan­yl)eth­yl]pyridin-2(1H)-one (L, C13H19NOS) in aceto­nitrile/di­chloro­methane results in a crystalline coordination polymer, namely poly[bis­{μ2-1-[2-(cyclo­hexyl­sulfan­yl)eth­yl]pyridin-2(1H)-one}tetra-μ3-iodido­tetra­copper(I)], [Cu4I4L2]n. The asymmetric unit comprises two ligand mol­ecules, four copper(I) ions and four iodide ions. Inter­estingly, the O atoms are bound to the soft copper(I) ions. The stair-step clusters of Cu and I atoms in the asymmetric unit are linked repeatedly, giving rise to infinite chains along [100]. Neighbouring infinite chains are linked through the L mol­ecules, forming a two-dimensional brick-wall structure. These two-dimensional networks are stacked alternately along [001]. Additionally, there are inter­molecular C—H···I hydrogen bonds and C—H···π inter­actions between the ligands. [ABSTRACT FROM AUTHOR]

The title compound, C12H4Cl2F6N4OS {systematic name: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethane)sulfinyl]-1H-pyrazole-3-carbonitrile}, is a member of the phenylpyrazole group of acaricides, and one of the phenylpyrazole group of insecticides. The dihedral angle between the planes of the pyrazole and benzene rings is 89.03 (9)°. The fluorine atoms of the trifluoromethyl substituent on the benzene ring are disordered over two sets of sites, with occupancy ratios 0.620 (15):0.380 (15). In the crystal, C--N⋯π inter-actions [N⋯ring centroid = 3.607 (4) Å] together with N--H⋯N and C--H⋯F hydrogen bonds form a looped chain structure along [101]. Finally, N--H⋯O hydrogen bonds and C--Cl⋯π interactions [Cl⋯ring centroid = 3.5159 (16) Å] generate a three-dimensional structure. Additionally, there are a short intermolecular F⋯F contacts present. [ABSTRACT FROM AUTHOR]

The title compound, C16H14F5N5O5S [systematic name: 2-(2,2-difluoroethoxy)- N-(5,8-dimethoxy-1,2,4-triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)- benzenesulfonamide], is used as a herbicide. The asymmetric unit of this structure comprises two independent molecules, A and B. The dihedral angles between the ring planes of the triazolopyrimidine ring systems and the benzene rings are 68.84 (7)º for A and 68.05 (6)º for B. In the crystal, weak intermolecular π--π interactions, with centroid--centroid separations of 3.4456 (17) and 3.5289 (15) Å and C--F ... π [3.5335 (17) Å and 107.92 (13)º] contacts link adjacent molecules into chains along [001]. C--H ... O and C--H ... F hydrogen bonds link type B molecules into chains parallel to (100). Additional C--H ... F hydrogen bonds together with short F ... F contacts further aggregate the structure into a three-dimensional network. [ABSTRACT FROM AUTHOR]

The title compound, C15H18N2O2S {systematic name: 6-[2-(cyclohexylsulfanyl)- ethyl]-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione}, was obtained from the reaction of pyridine-2,3-dicarboxylic anhydride (synonym: quinolinic anhydride) with 2-(cyclohexylsulfanyl)ethylamine. The dihedral angle between the mean plane of the cyclohexyl ring and the quinolinic acid imide ring is 25.43 (11)º. In the crystal, each molecule forms two C--H... hydrogen bonds and one weak C--O ... [O ... ring centroid = 3.255 (2) Aº ] interaction with neighbouring molecules to generate a ladder structure along the b-axis direction. The ladders are linked by weak C--O ... [O ... ring centroid = 3.330 (2) Å ] interactions, resulting in sheets extending parallel to the ab plane. The molecular structure is broadly consistent with theoretical calculations performed by density functional theory (DFT). [ABSTRACT FROM AUTHOR]

The title compound, C30H44N2O4 [systematic name: 2,6-didecylpyrrolo[3,4-f]- isoindole-1,3,5,7(2H,6H)-tetraone], consists of a central pyromellitic diimide moiety with terminal decyl groups at the N-atom positions. The centre of the molecule lies on a crystallographic inversion centre so the asymmetric unit contains one half-molecule. The molecule exhibits a rod-shaped conformation, like other similar compounds of this type, the distance between the ends of terminal decyl groups being 32.45 Å. The packing is dominated by a lamellar arrangement of the molecules, which is reinforced by C--H···O hydrogen bonds and C--O···π interactions, forming a classic herringbone structure. The molecular structure is consistent with the theoretical calculations performed by density functional theory (DFT). [ABSTRACT FROM AUTHOR]

The reaction of copper(I) iodide with N-acetylthiomorpholine (L, C6H11NOS) in acetonitrile results in a coordination polymer with composition [CuI(L)2]n. The CuI atom is coordinated by two S atoms and two I atoms, adopting a distorted tetrahedral environment. The μ2-bridging mode of the I atoms gives rise to chains extending parallel to [010]. C-H…O hydrogen-bonding interactions between the chains lead to a three-dimensional network. [ABSTRACT FROM AUTHOR]

In the title pyridine herbicide {systematic name: 2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetic acid}, C7H5Cl2FN2O3, the mean plane of the carboxylic acid substituent and the pyridyl ring plane subtend a dihedral angle of 77.5 (1)°. In the crystal, pairs of O--H⋯O hydrogen bonds form inversion dimers with R2²(8) ring motifs. These are extended into chains along [011] by N--H⋯F hydrogen bonds. In addition, intermolecular N--H⋯O hydrogen bonds and weak π-π interactions [ring centroid separation = 3.4602 (9) Å] connect these chains into a three-dimensional network. [ABSTRACT FROM AUTHOR]

The title compound, C7H13N3O3S [systematic name: (Z)-methyl 2-dimethylamino-N-(methylcarbamoyloxy)-2-oxoethanimidothioate], is an oxime carbamate acaride, insecticide and nematicide. The asymmetric unit comprises two independent molecules, A and B. The dihedral angles between the mean planes [r.m.s. deviations = 0.0017 (A) and 0.0016 Å (B)] of the acetamide and oxyimino groups are 88.80 (8)° for A and 87.05 (8)° for B. In the crystal, N/C--H⋯O hydrogen bonds link adjacent molecules, forming chains along the a axis. The chains are further linked by C--H⋯O hydrogen bonds, resulting in a threedimensional network with alternating rows of A and B molecules in the bc plane stacked along the a-axis direction. The structure was refined as an inversion twin with a final BASF parameter of 0.16 (9). [ABSTRACT FROM AUTHOR]

The title compound, C24H16N2O4 [systematic name: 2,6-dibenzylpyrrolo[3,4-f]-isoindole-1,3,5,7(2H,6H)-tetraone], consists of a central pyromellitic diimide moiety with terminal benzyl groups at the N-atom positions. The molecule is located about an inversion centre, so the asymmetric unit contains one half-molecule. In the molecule, both terminal phenyl groups, tilted by 72.97 (4)° with respect to the mean plane of the central pyromellitic diimide moiety (r.m.s. deviation = 0.0145 Å), are oriented away from each other, forming an elongated S-shaped conformation. In the crystal, molecules are connected via weak C--H⋯O hydrogen bonds and C--H⋯π interactions, resulting in the formation of supramolecular layers extending parallel to the ab plane. [ABSTRACT FROM AUTHOR]

The title salt, C18H26N42+⋅2Cl-, was obtained by the protonation of N,N-bis(pyridin-4-ylmethyl)cyclohexane-1,4-diamine with hydrochloric acid in ethanol. The asymmetric unit consists of one half of an N,N-bis(pyridin-3-ylmethyl)cyclohexane-1,4-diammonium dication, with a crystallographic inversion centre located at the centre of the cyclohexyl ring, and a chloride anion. The central cyclohexyl ring in the dication adopts a chair conformation. The two trans-(4-pyridine)-CH2-NH2- moieties at the 1- and 4-positions of the central cyclohexyl ring occupy equatorial sites. The terminal pyridine ring is tilted by 53.72 (6)° with respect to the mean plane of the central cyclohexyl ring (r.m.s. deviation = 0.2413 Å). In the crystal, N+--H⋯Cl- hydrogen bonds between the dications and the chloride anions, and π-π stacking interactions between the pyridine rings of the dications afford a two-dimensional sheet extending parallel to the ab plane. These sheets are further connected through weak C--H⋯Cl- hydrogen bonds, resulting in the formation of a three-dimensional supramolecular network. [ABSTRACT FROM AUTHOR]

The title compound, C13H16N10O5S (systematic name: 1-(4,6-dimethoxypyrimidin-2-yl)-3-{[1-methyl-4-(2-methyl-2H-tetrazol-5-yl)pyrazol-5-yl]sulfonyl} urea), is a second triclinic polymorph of this crystal [for the other, see: Jeon et al., (2015). Acta Cryst. E71, o470-o471]. There are two molecules, A and B, in the asymmetric unit; the dihedral angles between the pyrazole ring and the tetrazole and dimethoxypyrimidine ring planes are 72.84 (10) and 37.24 (14)°, respectively (molecule A) and 84.38 (9) and 26.09 (15)°, respectively (molecule B). Each molecule features an intramolecular N--H...N hydrogen bond. In the crystal, aromatic π-π stacking interactions [centroid-centroid separations = 3.9871 (16), 3.4487 (14) and 3.5455 (16) Å] link the molecules into [001] chains. In addition, N--H...N, N--H...O, C--H...O and C--H...N hydrogen bonds occur, forming a three-dimensional architecture. We propose that the dimorphism results from differences in conformations and packing owing to different intermolecular interactions, especially aromatic π-π stacking. [ABSTRACT FROM AUTHOR]