Synthesis, Crystal Structure, Density Function Theory, Molecular Docking and Antimicrobial Studies of 2-(3-(4- phenylpiperazin-1-yl) propyl) isoindoline-1,3-dione

Purpose: To determine the exact structure and antimicrobial activity of 2-(3-(4 phenylpiperazin-1-yl) propyl) isoindoline-1,3-dione.Methods: 2-(3- (4-Phenylpiperazin-1-yl) propyl) isoindoline-1,3-dione (C21H23N3O2) was synthesized by the reaction of phthalimide with 1,3 dibromopropane to form 2-(3-bromopropyl) isoindoline-1,3-dione, and was then treated with 1-phenylpiperazine in acetonitrile. The structure of the title compound, 2-(3- (4-phenylpiperazin-1-yl)propyl)isoindoline-1,3-dione, was characterized by proton nuclear magnetic resonance spectroscopy (NMR) and single crystal x-ray diffraction method. The target compound was tested for its antimicrobial activities and computational studies including density function test (DFT) and docking studies were performed.Results: The crystal structure is monoclinic, P21/n, a = 10.0047 (3) Å, b = 6.0157 (2) Å, c = 30.8571 (12) Å, β = 90.105 (1) °, V = 1857.14 (11) Å3, Z = 4, wRref(F2) = 0.158, T = 296 K. The molecules are packed in the crystal structure by non-classical intermolecular C–H….O interactions. Besides HOMO– LUMO energy gap was performed at B3LYP/6-31G (d,p) level of theory. The compound exhibited good activity against S. aureus and C. albicans with zones of inhibition of 15 cm and 18 cm, respectivelyConclusion: The test compound has a moderate antimicrobial activity and the optimized molecular structure of the studied compound using B3LYP/6-31G (d,p) method showed good agreement with the reported x-ray structure.Keywords: Isoindoline-1, 3-dione, X-ray analysis, Density function theory, Antimicrobial, Molecular dockin

DESCRIPTIONS OF THE FIRST-INSTAR NYMPHS OF THREE SPECIES OF LEPIDOSAPHES SHIMER AND A SPECIES OF INSULASPIS MAMET (HEMIPTERA: DIASPIDIDAE)

DESCRIPTIONS OF THE FIRST-INSTAR NYMPHS OF THREE SPECIES OF LEPIDOSAPHES SHIMER AND A SPECIES OF INSULASPIS MAMET (HEMIPTERA; DIASPIDIDAE)The first-instar nymphs of two species of the genus Lepidosaphes (namely L. beckii (Newman) and L. ficus (Signoret)) are described and illustrated and compared with the first-instar nymph of L. ulmi. The first-instar nymph of Insulaspis tapleyi (Williams) is also described and illustrated, and the differences between I. tapleyi and I. pallidula (Green) are discussed. Keys are provided for the separation of the first-instar nymphs of these five species. Key words: Egypt, Citrus, Ficus, Mangifera indica, Psidium, Juniperus.

5-Bromo-4-(3,4-dimeth­oxy­phen­yl)thia­zol-2-amine

In the title compound, C11H11BrN2O2S, the thia­zole ring makes a dihedral angle of 53.16 (11)° with the adjacent benzene ring. The two meth­oxy groups are slightly twisted from the attached benzene ring with C—O—C—C torsion angles of −9.2 (3) and −5.5 (3)°. In the crystal, mol­ecules are linked by a pair of N—H⋯N hydrogen bonds into an inversion dimer with an R 2 2(8) ring motif. The dimers are further connected by N—H⋯O hydrogen bonds into a tape along [-110]

MONITORING CALIFORNIA RED SCALE AND ITS APHELINID PARASITOID USING YELLOW STICKY TRAPS

MONITORING CALIFORNIA RED SCALE AND ITS APHELINID PARASITOID USING YELLOW STICKY TRAPS. Yellow sticky traps, which had been erected to monitor the dispersal of the sweet-potato whitefly, Bemisia tabaci Gennadius, from cotton fields to citrus orchards in Texas, also attracted adult male Aonidiella aurantii (Maskell) and its parasitoid Aphytis sp. Populations in three citrus orchards representing different host-plant varieties and maturity were studied and the effect of these and some environmental parameters on the numbers of male A. aurantii and of its parasitoid caught on the traps are described. Key words: Rio Grand Valley, Aphelinidae, Diaspididae, flight periods, temperature, relative humidity, evaporation, wind speed, correlation

1-(4-Fluoro­phen­yl)-2-(phenyl­sulfon­yl)ethanone

In the title compound, C14H11FO3S, the unit comprising the ethanone and 4-fluoro­phenyl groups is essentially planar, with an r.m.s. deviation of 0.0084 (2) Å for the ten non-H atoms, and it makes a dihedral angle of 37.31 (10)° with the phenyl ring. In the crystal, mol­ecules are linked by pairs of weak C—H⋯O hydrogen bonds into inversion dimers with R 2 2(16) graph-set motifs. The dimers are stacked along the b axis through further C—H⋯O hydrogen bonds

3-Methyl-1-benzofuran-2-carbohydrazide

In the asymmetric unit of the title benzofuran derivative, C10H10N2O2, there are three crystallograpically independent mol­ecules, which are slightly twisted; the dihedral angle between the benzofuran ring system and the plane of the carbohydrazide unit is 8.64 (11)° in one mol­ecule, whereas the dihedral angles are 9.58 (11) and 6.89 (10)° in the other two mol­ecules. In the crystal, the three independent mol­ecules are linked to each other through N—H⋯N hydrogen bonds, forming a trimer. The trimers are further linked by weak N—H⋯O and C—H⋯O hydrogen bonds into a three-dimensional network. π–π inter­actions with centroid–centroid distances in the range 3.4928 (11)–3.8561 (10) Å are also observed

Synthesis, characterization, x-ray structure and antimicrobial activity of N-(4-chlorophenyl)-2-(pyridin-4- ylcarbonyl) hydrazinecarbothioamide

Purpose: To synthesize thiosemicarbazide and determine its antimicrobial properties.Methods: Pyridine-based thiosemicarbazide was synthesized, characterized and evaluated for antimicrobial activity. The structure of the synthesized compound was established by spectral analysis, namely, Fourier transform infrared spectroscopy (FT-IR), proton nuclear magnetic resonance spectroscopy (1H NMR), carbon 13 magnetic resonance spectroscopy (13C NMR), liquid chromatography-mass spectroscopy (LC-MS), single crystal x-ray analysis as well as by elemental analysis.Results: The title compound crystallized in monoclinic form with space group P21/c of a = 11.6050 (3) Å, b = 13.3130 (4) Å, c = 9.9884 (3) Å, β = 94.911 (2)°, V = 1537.52 (8) Å3, Z = 4 and Rint = 0.033. The pyridine ring formed dihedral angles of 74.1(3) and 88.2(5)° with major and minor components of disordered benzene ring, respectively. In the crystal packing, molecules were linked via intermolecular N—H•••N, N—H•••S and N—H•••O hydrogen bonds into zigzag layers. Compound 2 was most effective against Bacillus subtilis ATCC 10400, MRSA 85N, MRSA 66N and MRSA 15G, compared to the reference drugs, ampicillin and ceftriaxone.Conclusion: The title compound represents a good lead for the development of potent antibacterial agent against Gram positive bacteria and MRSA strains.Keywords: Isoniazid, Thiosemicarbazide, Single crystal x-ray, Antimicrobial activit

X-ray Molecular Structure of ({[(1E)-3-(1H-Imidazol-1-yl)-1- phenylpropylidene]amino} oxy)(3,4,5-trimethoxyphenyl)- methanone: A Potential Anti-Candida Agent

Purpose: To elucidate the solid-state conformation as well as the imine double bond configuration of a potential anti-Candida agent ({[(1E)-3-(1H-imidazol-1-yl) 1-phenylpropylidene]amino}oxy)(3,4,5- trimethoxyphenyl)methanone.Methods: Acetophenone was used as a starting material to prepare the target oximino ester in a fourstep reaction sequence. Nuclear magnetic resonance (1H-NMR and 13C-NMR) and mass spectrometry were used to confirm the chemical structure of the synthesized compounds. Thereafter, x-ray crystallography was performed on single crystals of the target compound. The solid-state conformation of the target molecule and the (E)-configuration of its imine double bond were determined via the investigation of its single crystal x-ray molecular structure.Results: The titled compound crystallized in the triclinic space group P-1 with a = 11.0719 (7) Å, b = 14.6602 (9) Å, c = 14.8530 (9) Å, α = 67.205 (4)°, β = 80.388 (5)º, γ = 70.100 (5)°, V = 2088.2 (2) Å3, and Z = 4. Individual molecules were packed in the crystal by three weak non-classical intermolecular hydrogen interactions, including C9A—H9AA•••O3A, C9B—H9BA•••O3B, C18B—H18C•••O2A and C20B—H20B•••O4B.Conclusion: The results of the single crystal x-ray molecular structure of the titled anti-Candida agent unequivocally confirmed its (E)-configuration.Keywords: Molecular structure, X-ray crystallography, Synthesis, Azole, Anti-Candid