Crystallographic and conformational analysis of 2-methyl-3-(2-nitro-phenyl)-4-phenyl-[1,2,4]oxadiazolidin-5-one

Molecular and crystal structure of 2-methyl-3-(2-nitro-phenyl)-4-phenyl-[1,2,4]oxadiazolidin-5-one, C15H13N3O4, have been determined by single crystal X-ray diffraction Study. The title compound is monoclinic, with a = 10.0313(8) angstrom, b = 9.0372(5) angstrom, c = 15.5964(14) angstrom, beta = 96.926(7)degrees, Z = 4, D-x = 1.42 g/cm(3), mu (Mo-K-alpha) = 0.105 mm(-1), and space group is P 2(1)/c. The structure was solved by direct methods and refined to a final R = 0.036 for 1894 reflections with I > 4 sigma(I). The crystal structure is stabilized by C-H center dot center dot center dot O type inter-molecular, C-H center dot center dot center dot N and C-H center dot center dot center dot O type intra-molecular, pi-pi stacking and edge to face (C-H center dot center dot center dot pi-ring) interactions. To enlighten conformational flexibility of the title molecule, selected two torsion angles are varied from - 180 degrees to +180 degrees in every 10 degrees separetely and then molecular energy profile is calculated and construed

Crystal Structure and Conformational Analysis of 4-[(p-N,N-Dimethylamino)Benzylidene]-2-Phenyloxazole-5-One

Molecular and crystal structure of 4-[(p-N,N-dimethylamino)benzylidene]-2-phenyloxazol-5-one, C18H16N2O2, have been determined by single crystal X-ray diffraction study. The title compound is monoclinic, with a = 12.1704(23) , b = 3.9810(5) , c = 30.9603(56) , beta = 101.176(15)A degrees, Z = 4, D (x) = 1.32 g/cm(3), mu(Mo K alpha) = 0.087 mm(-1), and space group is P12(1)/c1. The structure was solved by direct methods and refined to a final R = 0.047 for 3166 reflections with I > 2 sigma(I). The crystal structure is stabilized by C-Ha <-O and C-Ha <-N type intra-molecular, C-Ha <-O type inter-molecular interactions. To enlighten the flexibility and the geometric isomerism (E or Z) of the title compound, the selected torsion angle is varied from -180 to 180A degrees in every 10A degrees separately and molecular energy profile is calculated and analyzed

Construction of one dimensional Co(II) and Zn( II) coordination polymers based on expanded N, N '-donor ligands

Four new 1-D coordination polymers [Zn(acac) 2(L1)] (n) (1), [Co(acac)(2)(L1)](n) (2), [Co(acac)(2)(L2)](n) (3) and [Co(acac)(2)(L3)] (n) (4) were afforded by the complexation reaction of appropriate zinc and cobalt metal salts, acetylacetone co-ligand as well as three linear electron rich and bi-functional N, N'-bipyridyl-base ligands of N, N'-bis(pyridin-4-ylmethylene) naphthalene-1,5-diamine (L1), N, N'-bis(pyridin-4-ylmethylene) phenylene-1,4-diamine (L2) and N, N'-bis(pyridin-4-ylmethylene) hydrazine (L3). The structures of these compounds were characterized by FT-IR spectroscopy, elemental analysis, X-ray powder and single crystal X-ray diffractions. X-ray crystallography analyses revealed that these compounds have 1-D linear chain structures a containing {N2O4} metal coordination environment in which the N-donor Lx (x = 1-3) bridges occupy trans positions. The acetylacetone (acac) ancillary ligands control the coordination number of the metal cation and adopt chelating binding mode on octahedral metal center. Furthermore, 1-D chains are held together with their neighboring ones by C-H...O, C-H...pi and pi-pi stacking intermolecular interactions to stabilize 2-D supramolecular networks. The two former cases 1 and 2, containing same L1 spacer ligand generate isomorphous structures. Theoretical calculations invoking electronic properties, frontier molecular orbital description and the strength of interactions between metal ion and coordinated atoms via second order perturbation energies were carried out using natural bond orbital analysis (NBO). Finally, thermal stability of compound 2-4 was examined by thermogravimetric (TGA) analysis. (C) 2017 Elsevier B.V. All rights reserved

Findings of the International Nosocomial Infection Control Consortium (INICC), Part II: Impact of a Multidimensional Strategy to Reduce Ventilator-Associated Pneumonia in Neonatal Intensive Care Units in 10 Developing Countries

Rodriguez Ferrer, Marena Luz/0000-0002-8053-8454WOS: 000304998300009PubMed: 22669232DESIGN. Before-after prospective surveillance study to assess the efficacy of the International Nosocomial Infection Control Consortium (INICC) multidimensional infection control program to reduce the rate of occurrence of ventilator-associated pneumonia (VAP). SETTING. Neonatal intensive care units (NICUs) of INICC member hospitals from 15 cities in the following 10 developing countries: Argentina, Colombia, El Salvador, India, Mexico, Morocco, Peru, Philippines, Tunisia, and Turkey. PATIENTS. NICU inpatients. METHODS. VAP rates were determined during a first period of active surveillance without the implementation of the multidimensional approach (phase 1) to be then compared with VAP rates after implementation of the INICC multidimensional infection control program (phase 2), which included the following practices: a bundle of infection control interventions, education, outcome surveillance, process surveillance, feedback on VAP rates, and performance feedback on infection control practices. This study was conducted by infection control professionals who applied National Health Safety Network (NHSN) definitions for healthcare-associated infections and INICC surveillance methodology. RESULTS. During phase 1, we recorded 3,153 mechanical ventilation (MV)-days, and during phase 2, after the implementation of the bundle of interventions, we recorded 15,981 MV-days. The VAP rate was 17.8 cases per 1,000 MV-days during phase 1 and 12.0 cases per 1,000 MV-days during phase 2 (relative risk, 0.67 [95% confidence interval, 0.50-0.91]; P = .001), indicating a 33% reduction in VAP rate. CONCLUSIONS. Our results demonstrate that an implementation of the INICC multidimensional infection control program was associated with a significant reduction in VAP rate in NICUs in developing countries. Infect Control Hosp Epidemiol 2012;33(7):704-710Foundation to Fight against Nosocomial InfectionsFinancial support. The funding for the activities performed at INICC headquarters were provided by V.D.R. and the Foundation to Fight against Nosocomial Infections

2-(2-Fluoro-4-hydroxybenzyl)isoindoline-1,3-dione

In the title compound, C(15)H(10)FNO(3), the dihedral angle between the isoindoline-1,3-dione and 3-fluoro-4-methyl­phenol groups is 86.88 (8)°. The isoindoline-1,3-dione fragment is almost planar, with an r.m.s. deviation of 0.0154 Å within the group. Inter­molecular C—H⋯O hydrogen bonds generate C(6) chains running parallel to the [010] direction

Cd(II) and Cu(II) coordination polymers constructed from the expanded 1,4-bis(4-pyridyl)-2,3-diaza-1,3-butadiene ligand: conventional and ultrasound-assisted synthesis, crystal structure, luminescence and magnetic properties

A 3D open inorganic/organic framework, {[Cd(mu-L)(mu(3)-SO4)(H2O)]center dot H2O}(n) (1) [L = 1,4-bis(4-pyridyl)-2,3-diaza-1,3-butadiene] was synthesized by the reaction of CdSO4 center dot 8H(2)O with L. The treatment of Cu(NO3)(2)center dot 3H(2)O with the same N,N'-donor ligand in two different solvent mixtures, methanol/ dichloromethane (2) and methanol/ chloroform (3), afforded two new ladder-like coordination polymers of formula {[Cu(mu-L)(mu-NO3)(NO3)]center dot solv}(n) [solv = CH2Cl2 (2) and CHCl3 (3)]. The non-interpenetrated ladder motifs 2 and 3 enclathrate the uncoordinated solvent molecules. Crystalline coordination polymers 1 and 3 were also successfully prepared by a sonochemical method under different reaction conditions. Our results indicate that the size of the particles is dependent on the irradiation time. 1 and 3 exhibit intense luminescent emissions in the solid state at room temperature. Cryomagnetic measurements of 3 show the occurrence of a ferromagnetic interaction between the copper(II) ions through the double oxo-nitrate bridge together with a very weak inter-ladder antiferromagnetic interaction [J = +4.93(2) cm(-1), g = 2.10(1) and Theta = -0.567(5) K]

Amplitude-integrated electroencephalography in newborns with inborn errors of metabolism

&lt;b&gt;&lt;i&gt;Background:&lt;/i&gt;&lt;/b&gt; The utility of amplitude-integrated electroencephalography (aEEG) monitoring has been established for patients with neonatal hypoxic-ischemic encephalopathy. &lt;b&gt;&lt;i&gt;Objective:&lt;/i&gt;&lt;/b&gt; To evaluate the role of aEEG in the diagnostic process and treatment of patients with encephalopathy due to inborn errors of metabolism. &lt;b&gt;&lt;i&gt;Methods:&lt;/i&gt;&lt;/b&gt; Cases collected through an international registry were divided into 5 groups of metabolic disorders. Common aEEG features were sought for each group. &lt;b&gt;&lt;i&gt;Results:&lt;/i&gt;&lt;/b&gt; In total, 21/30 (70%) cases had abnormal aEEG background patterns, 18/30 (60%) showed seizure activity. Patients with disorders of energy metabolism, hyperammonemia, and organic/amino acidopathies often showed marked aEEG depression with seizure activity. In contrast, aEEGs of patients with peroxisomal disorders did not show major background abnormalities but seizures were present in 5/6 subjects. We report two features of interest: firstly, two tracings displayed an unusual upward shift of the lower aEEG amplitude margin. Secondly, aEEGs of infants with non-ketotic hyperglycinemia showed a pattern we refer to as ‘high-frequency burst-suppression pattern’. &lt;b&gt;&lt;i&gt;Conclusions:&lt;/i&gt;&lt;/b&gt; aEEG in patients with inborn errors of metabolism frequently reveals abnormalities and assists clinicians in the clinical assessment, management and monitoring of these patients.</jats:p