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Experimental and theoretical studies of (E)-2-(2-hydroxystyryl)-6-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-1,2,4-triazin-3(2H)-one

Crystal structure of the title compound, C26H21N3O5, has been synthesized and characterized by FT-IR, (1)H NMR, (13)C NMR and X-ray single crystal determination. The molecular geometry was also calculated by using Gaussian 03 software and structure was optimized by using HF and DFT/B3LYP method with the 6-31G(d) basis sets in ground state. The comparison of the theoretical and experimental geometries of the title compound indicated that the X-ray parameters agree with the theoretically obtained values. It was seen that R(2) value changes from 0.015 to 0.021 Å for bond length and angle. The calculated vibrational frequencies are also in good agreement with the experimental results. The (1)H and (13)C NMR chemical shifts values of (E)-2-(2-hydroxystyryl)-6-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-1,2,4-triazin-3(2H)-one molecule have been calculated by the GIAO method. Besides, molecular electrostatic potential maps (MEP), Mulliken charges and Nonlinear Optical effects (NLO) analysis of the compound have been calculated by the HF and B3LYP/6-31G(d) methods.

Preparation and characterization of trimethylsilyl-substituted benzimidazole metal complexes and structural characterization of dichlorobis[1-(trimethylsilyl)methyl-1H-benzimidazole-κ N 3]cobalt(II)

The ligands 1-trimethylsilylmethylbenzimidazole, 5-methyl-1-trimethylsilylmethylbenzimidazole, and 5-nitro-1-trimethylsilylmethylbenzimidazole and their Co(II) and Zn(II) complexes were synthesized and characterized by 1H-NMR, 13C-NMR, and elemental analyses. The crystal structure of dichlorobis[1-(trimethylsilyl)methyl-1H-benzimidazole-κN 3]cobalt(II) has been determined by single crystal X-ray diffraction.

3-Chloro-N-(4-sulfamoylphen­yl)propanamide

In the title compound, C9H11ClN2O3S, the dihedral angle between the benzene ring and the amido –NHCO– plane is 15.0 (2)°. An intramolecular C—H⋯O hydrogen bond generates an S(6) ring motif. In the crystal structure, the amino NH2 group is involved in intermolecular N—H⋯O hydrogen bonds, which connect the molecules into a double layer structure expanding parallel to the bc plane. The layers are further linked by an amido N—H⋯O hydrogen bond. Between the layers, a weak π–π interaction with a centroid–centroid distance of 3.7447 (12) Å is also observed.

2-Chloro-N-(4-sulfamoylphen­yl)acetamide

In the title compound, C8H9ClN2O3S, the benzene ring makes a dihedral angle of 4.1 (9)° with the amido –NHCO– plane including the major occupancy component of the carbonyl O atom [19 (4)° for the minor component]. An intramolecular C—H⋯O interaction occurs. The O atom of the carbonyl group is disordered over two positions with site-occupancy factors of 0.67 (11) and 0.33 (11). Intermolecular N—H⋯O hydrogen bonds help to stabilize the crystal structure.

Dichloridobis[5-nitro-1-trimethyl­silyl­methyl-1H-benzimidazole-κN3]cobalt(II) N,N-dimethyl­formamide solvate

The title compound, [CoCl2(C11H15N3O2Si)2]·C3H7NO, was synthesized from 5-nitro-1-trimethylsilylmethyl-1H-benzimidazole and cobalt(II) chloride in dimethylformamide. The CoII atom is coordinated in a distorted tetrahedral environment by two Cl atoms and two N atoms. In the crystal structure, there are a number of C—H⋯Cl and C—H⋯O hydrogen-bonding interactions between symmetry-related molecules.

4-(3-Chloro-2,2-dimethyl-propanamido)-benzene-sulfonamide.

In the title compound, C11H15ClN2O3S, the 3-chloro-2,2-dimethylpropanamide and sulfonamide substituents are arranged on opposite sides of the benzene ring plane. In the crystal, molecules are linked by N—H⋯O and C—H⋯O hydrogen bonds, forming a three-dimensional network.

Investigation of composition of kidney stone taken from Şanlıurfa, Southern of Turkey

the crystal components of this stone were determined as fluorapatite, whewellite, and phosphorous oxide according to X-ray diffraction result (Fig. 1). the grain size of powder was obtained about 7.57 nm (Debye–Scherer) and 10.1 nm (diffractometer, Debye–Scherer), respectively. the vibration spectrum bands were seen at 3210, 1416, 1014, 870, 600 and 560 cm−1 after taken FtIr spectrum of kidney stone. the sharp bands have been seen at 1014 and 560 cm−1. According to the results of mineralogical analysis, all detected elements did not exceed 1 % by weight of the sample as different from calcium. the levels of elements found in this stone showed difference. While content of Zn, Fe, Na, Mg and other elements was lower, Ca was higher. SeM image showed that this stone includes dark and bright contrast zone. According to ICP results, this stone includes oxygen, calcium and phosphor as in high quantity and C, Pt, Na, Mg and K in low quantity, respectively [2].

Erratum to: Investigation of composition of neobladder stone taken from Şanlıurfa, Southern of Turkey

Introduction section should read as: Urinary stone is a global disease suffered from many people. many studies were conducted on different elements in the urine, kidney crystallization process, and mineralogy and chemistry of urinary stone [1]. this study contribute to understanding of the nature of urolithiasis and crystallization process, to analyze the chemical components of Urinary stone for its etiology, for choosing the correct treatment modality, and to prevent stone recurrence by identifying preventive medical treatment.

4-(5-Chloro­penta­namido)­benzene­sulfonamide

The molecular conformation of the title compound, C11H15ClN2O3S, is stabilized by a C—H⋯O hydrogen bond, forming an S(6) ring motif. In the crystal, molecules are linked by two pairs of inversion-related N—H⋯O hydrogen bonds, generating R 2 2(8) and R 2 2(20) ring motifs, resulting in chains running along [0-11]. These chains are connected by N—H⋯O hydrogen bonds along [100], forming layers parallel to (011). There are also C—H⋯π interactions between the layers, which consolidate the three-dimensional structure.

4-[3-(4-Methyl­piperidin-1-yl)propan­amido]­benzene­sulfonamide monohydrate

In the title compound, C15H23N3O3S·H2O, the piperidine ring has a chair conformation. In the crystal, the sulfonamide molecules are linked by N—H⋯O hydrogen bonds, forming a layer parallel to (10-1). The layers are interconnected via N—H⋯Ow, Ow—H⋯N and Ow—H⋯O (w = water) hydrogen bonds, forming a three-dimensional network.