The crystal structures of a new polymorph and seven new derivatives of 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine have been characterized and examined along with three structures from the literature to identify trends in their intermolecular contact patterns and packing arrangements in order to develop an insight into the crystallization behaviour of this class of compound. Seven unique C-H...X contacts were identified in the structures and three of these are present in four or more structures, indicating that these are reliable supramolecular synthons. Analysis of the packing arrangements of the molecules using XPac identified two closely related supramolecular constructs that are present in eight of the 11 structures; in all cases, the structures feature at least one of the three most common intermolecular contacts, suggesting a clear relationship between the intermolecular contacts and the packing arrangements of the structures. Both the intermolecular contacts and packing arrangements appear to be remarkably consistent between structures featuring different functional groups, with the expected exception of the carboxylic acid derivative 4-(4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl) benzoic acid (L11), where the introduction of a strong hydrogen-bonding group results in a markedly different supramolecular structure being adopted. The occurrence of these structural features has been compared with the packing efficiency of the structures and their melting points in order to assess the relative favourability of the supramolecular structural features in stabilizing the crystal structures.
Background: the condition of hallux valgus is considered as the most common deformities affecting females more than males, characteristically manifested as lateral deviation of the big toe and widening of first and second inter -metatarsal angle with a deformity of second toe in some severe cases. Objective: to make a radiological and clinical assessment of two surgical methods of osteotomy used in treatment of hallux valgu and to compare between them: first one is the distal dome osteotomy, and second one is a distal wedge metatarsal osteotomy. Patients and methods: a total of 36 feet of 28 patients suffer from hallux valgus, with mean age of 50.3 years were included in this study, followed for 6- 30 months ( mean follow-up of 8.8 months).
... Show MoreBackground: The Apgar score is calculated based on the five features: heart rate, reflexes, color, muscle tone, and respiratory effort. Each element is scored from 0 to 2, with a total probable score of 10 at 1 minute and 5 minute. Aim: To study the influence of gestational diabetes mellitus (GDM) and diabetes mellitus on APGAR score in neonate. Materials and methods: The samples were studied from Department of Obstetrics and Gynaecology in Al-Imamain Al-Kadhimiyain (AS) Medical city, Baghdad Teaching Hospital and Al-Karkh Maternity Hospital in the period between 1 December 2016 and 1 may 2017, after obtaining the approval from Iraqi Ministry of Health. A total of 102 neonates were included in this study which includes 34 neonates of mother
... Show MoreThe mixed-spin ferrimagnetic Ising system consists of two-dimensional sublattices A and B with spin values and respectively .By used the mean-field approximation MFA of Ising model to find magnetism( ).In order to determined the best stabile magnetism , Gibbs free energy employ a variational method based on the Bogoliubov inequality .The ground-state (Phase diagram) structure of our system can easily be determined at , we find six phases with different spins values depend on the effect of a single-ion anisotropies .these lead to determined the second , first orders transition ,and the tricritical points as well as the compensation phenomenon .
Bored piles settlement behavior under vertical loaded is the main factor that affects the design requirements of single or group of piles in soft soils. The estimation of bored pile settlement is a complicated problem because it depends upon many factors which may include ground conditions, validation of bored pile design method through testing and validation of theoretical or numerical prediction of the settlement value. In this study, a prototype single and bored pile group model of arrangement (1*1, 1*2 and 2*2) for total length to diameter ratios (L/D) is 13.33 and clear spacing three times of diameter, subjected to vertical axial loads. The bored piles model used for the test was 2000
... Show More4-amino-3-(4-(((4-hydroxy-3,5dimethoxybenzyl)oxy)methyl)phenyl)-1,2,4-triazole-5-thione was synthesized by to method the first one from melt reaction of 4-(((4-hydroxy-3,5-dimethoxybenzyl)oxy)methyl)benzoic acid with Thiocarbonyldihydrazide, the second method from convert the corresponded acid hydrazide to potassium 2-(4-(((4-hydroxy-3,5-dimethoxybenzyl)oxy)methyl)benzoyl)hydrazinecarbodithioate salt then react with hydrazine hydrate. Newly Schiff base (7a-7f) were synthesized from reaction the 4-amino-1,2,4-triazol with substituted hydroxybenzaldehyde. The resulting compounds were characterized by IR, 1H-NMR, 13C-NMR, and HRMS data. 2,2-Diphenyl-1-picrylhydrazide (DPPH) and ferric reducing antioxidant power (FRAP) assays were used to scree
... Show MoreNewly series of 6,6’-((2-(Aryl)dihydropyrimidine-1,3(2H,4H)-diyl)bis(methylene))bis(2-methoxy phenol) (3a-i) were synthesized from cyclization of 6,6’-((propane-1,3-diylbis (azanediyl)) bis(methylene)) bis(2-methoxyphenol) with several aryl aldehyde in the presence of acetic acid. The newly compounds characterized from their IR, NMR and EIMs spectra. The antioxidant capacity of these compounds screened by utilizing DPPH and FRAP assays. Compounds 3g and 3i exhibited significant antioxidant capability in both assays. Docking study for these compounds as a potential inhibitors of gyrase enzyme were carried out. Compound 3g exhibited significant inhibition with binding free energies (DG) higher than novobiocin. compounds 2, 3a, 3b, 3
... Show MoreThe synthesis, characterization and mesomorphic properties of two new series of triazine-core based liquid crystals have been investigated. The amino triazine derivatives were characterized by elemental analysis, Fourier transforms infrared (FTIR), 1HNMR and mass spectroscopy. The liquid crystalline properties of these compounds were examined by differential scanning calorimetry (DSC) and polarizing optical microscopy (POM). DSC and POM confirmed nematic (N) and columnar mesophase textures of the materials. The formation of mesomorphic properties was found to be dependent on the number of methylene unit in alkoxy side chains.
Bacterial infections pose an ongoing challenge due to resistance developed by infectious bacteria. So much research targeting designing new antibacterials is published annually. Our goal is to synthesize compounds that have given antibacterial activity according to molecular docking against the chosen target protein and that have acceptable ADMET properties that can be synthesized and used in the future. New 2-(5-methoxy-1-(4-chlorobenzene)-2-methyl-1H-indol-3-yl)acetohydrazide derivatives’ antibacterial efficacy against two common strains of Gram-negative and Gram-positive microorganisms has been developed, produced, and investigated. Sophisticated, modern analytical methods, including ATR-FTIR and 1H NMR spectroscopy, were used
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