scholarly journals Crystal Structure and Molecular Mechanics Modelling of 2-(4-Amino-3-benzyl-2-thioxo-2,3-dihydrothiazol-5-yl)benzoxazole

2014 ◽  
Vol 2014 ◽  
pp. 1-5 ◽  
Author(s):  
Ahmed F. Mabied ◽  
Elsayed M. Shalaby ◽  
Hamdia A. Zayed ◽  
Esmat El-Kholy ◽  
Ibrahim S. A. Farag
Keyword(s):  
Crystal Structure ◽  
Molecular Mechanics ◽  
Phenyl Ring ◽  
Molecular Geometry ◽  
Maximum Deviation ◽  
Unit Cell Parameters ◽  
Intermolecular Hydrogen Bonds ◽  
Cell Parameters ◽  
Triclinic System ◽  
Single Crystal Analysis

The crystal structure of the title compound, 2-(4-amino-3-benzyl-2-thioxo-2,3-dihydrothiazol-5-yl)benzoxazole, was determined. The crystal has P1 space group and triclinic system with unit cell parameters a = 5.174(3) Å, b = 6.411(6) Å, c = 12.369(10) Å, α = 86.021(4)°, β = 84.384(5)°, and γ = 77.191(5)°. The structure consists of benzoxazole group connected with benzyl via thiazole (attached with amino and thione). Benzoxazole and thiazole rings are almost planar (maximum deviation at C1, −0.013(3) Å, and C10, 0.0041(3) Å, resp.). The phenyl ring is nearly perpendicular to both thiazole and benzoxazole rings. A network of intermolecular hydrogen bonds and intermolecular interactions stabilizes the structure, forming parallel layers. The molecular geometry obtained using single crystal analysis is discussed along with results of the molecular mechanics modeling (MM), and the results showed the same cis conformation between benzoxazole nitrogen atom and the amino group.

scholarly journals Crystallographic and Computational Study of Purine: Caffeine Derivative

2014 ◽  
Vol 2014 ◽  
pp. 1-6
Author(s):  
Ahmed F. Mabied ◽  
Elsayed M. Shalaby ◽  
Hamdia A. Zayed ◽  
Ibrahim S. A. Farag
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Molecular Mechanics ◽  
Computational Study ◽  
Unit Cell ◽  
Unit Cell Parameters ◽  
Intermolecular Hydrogen Bonds ◽  
Monoclinic System ◽  
Purine Derivative ◽  
Cell Parameters

The crystal structure of substituted purine derivative, 8-(3-butyl-4-phenyl-2,3-dihydrothiazol-2-ylidene)hydrazino-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-diones, caffeine derivative, has been determined. It crystallized in monoclinic system and space group P21/c with unit cell parameters a = 15.2634 (9), b = 13.4692 (9), c = 11.9761 (7) Å, and β = 108.825 (3)°. Although each constituting moiety of the structure individually is planar, nonplanar configuration for the whole molecule was noticed. Molecular mechanics computations indicated the same nonplanar feature of the whole molecule. A network of intermolecular hydrogen bonds contacts and π interactions stabilized the structure.

A Crystallographic Study of Bis[S-benzyl-5-bromo-2-oxoindolin-3-ylidenemethanehydrazonthioate] Disulfide Solvated with Dimethylsulfoxide

2012 ◽  
Vol 9 (2) ◽  
pp. 87
Author(s):  
Mohd Abdul Fatah Abdul Manan ◽  
M. Ibrahim M. Tahir ◽  
Karen A. Crouse ◽  
Fiona N.-F. How ◽  
David J. Watkin
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Solvent Molecule ◽  
Site Occupancy ◽  
Unit Cell Parameters ◽  
Intermolecular Hydrogen Bonds ◽  
Triclinic Space Group ◽  
Cell Parameters ◽  
Crystallographic Study ◽  
Thiol Form

The crystal structure of the title compound has been determined. The compound crystallized in the triclinic space group P -1, Z = 2, V = 1839 .42( 18) A3 and unit cell parameters a= 11. 0460( 6) A, b = 13 .3180(7) A, c=13. 7321 (8) A, a = 80.659(3 )0, b = 69 .800(3 )0 and g = 77 .007 (2)0 with one disordered dimethylsulfoxide solvent molecule with the sulfur and oxygen atoms are distributed over two sites; S101/S102 [site occupancy factors: 0.6035/0.3965] and 0130/0131 [site occupancy factor 0.3965/0.6035]. The C22-S2 l and C 19-S20 bond distances of 1. 779(7) A and 1. 788(8) A indicate that both of the molecules are connected by the disulfide bond [S20-S21 2.055(2) A] in its thiol form. The crystal structure reveals that both of the 5-bromoisatin moieties are trans with respect to the [S21-S20 and CI 9-Nl 8] and [S20-S21 and C22-N23] bonds whereas the benzyl group from the dithiocarbazate are in the cis configuration with respect to [S21-S20 and C19-S44] and [S20-S21 and C22-S36] bonds. The crystal structure is further stabilized by intermolecular hydrogen bonds of N9-H35···O16 formed between the two molecules and N28-H281 ···O130, N28-H281 ···O131 and C4 l-H4 l l ···O 131 with the solvent molecule.

scholarly journals Synthesis, Crystal Structure, and Solubility Analysis of a Famotidine Cocrystal

Crystals ◽  
2019 ◽  
Vol 9 (7) ◽  
pp. 360 ◽  
Author(s):  
Yan Zhang ◽  
Zhao Yang ◽  
Shuaihua Zhang ◽  
Xingtong Zhou
Keyword(s):  
Crystal Structure ◽  
Malonic Acid ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
H2 Receptor Antagonist ◽  
Single Crystal Diffraction ◽  
Intermolecular Hydrogen Bonds ◽  
X Ray ◽  
Cell Parameters ◽  
Cocrystal Structure

A novel cocrystal of the potent H2 receptor antagonist famotidine (FMT) was synthesized with malonic acid (MAL) to enhance its solubility. The cocrystal structure was characterized by X-ray single crystal diffraction, and the asymmetry unit contains one FMT and one MAL connected via intermolecular hydrogen bonds. The crystal structure is monoclinic with a P21/n space group and unit cell parameters a = 7.0748 (3) Å, b = 26.6502 (9) Å, c = 9.9823 (4) Å, α = 90, β = 104.2228 (12), γ = 90, V = 1824.42 (12) Å3, and Z = 4. The cocrystal had unique thermal, spectroscopic, and powder X-ray diffraction (PXRD) properties that differed from FMT. The solubility of the famotidine-malonic acid cocrystal (FMT-MAL) was 4.2-fold higher than FMT; the FAM-MAL had no change in FMT stability at high temperature, high humidity, or with illumination.

A Crystallographic Study of Bis[S-benzyl-5-bromo-2-oxoindolin-3-ylidenemethanehydrazonthioate] DisuIfide Solvated with Dimethylsulfoxide

2012 ◽  
Vol 9 (2) ◽  
pp. 87
Author(s):  
Mohd Abdul Fatah Abdul Manan ◽  
Mohamed Ibrahim Mohamed Tahir ◽  
Karen Anne Crouse ◽  
Fiona Ni Foong How ◽  
David J Watkin
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Solvent Molecule ◽  
Site Occupancy ◽  
Unit Cell Parameters ◽  
Intermolecular Hydrogen Bonds ◽  
Triclinic Space Group ◽  
Cell Parameters ◽  
Crystallographic Study ◽  
Thiol Form

The crystal structure of the title compound has been determined. The compound crystallized in the triclinic space group P -1 , Z = 2, V = 1839.42(18) A3 and unit cell parameters a= 11.0460(6) A, b = 13.3180(7) A, c = 13.7321(8) A, a= 80.659(3)° , b= 69.800(3)° and g= 77.007(2)° with one disordered dimethylsulfoxide solvent molecule with the sulfur and oxygen atoms are distributed over two sites; S101/S102 [site occupancy factors: 0.6035/0.3965] and O130/O131 [site occupancy factor 0.3965/0.6035]. The C22-S21 and C19-S20 bond distances of1.779(7) A and 1.788(8) A indicate that both of the molecules are connected by the disulfide bond [S20-S21 2.055(2) A] in its thiol form. The crystal structure reveals that both of the 5-bromoisatin moieties are trans with respect to the [S21-S20 and C19-N18] and [S20-S21 and C22-N23] bonds whereas the benzyl group from the dithiocarbazate are in the cis configuration with respect to [S21-S20 and C19-S44] and [S20-S21 and C22-S36] bonds. The crystal structure is further stabilized by intermolecular hydrogen bonds of N9-H35...O16 formed between the two molecules and N28-H281...O130, N28-H281...O131 and C41-H411...O131 with the solvent molecule.

scholarly journals Synthesis, Crystal Structure and Electrical Properties of the Molybdenum Oxide Na1.92Mg2.04Mo3O12

2013 ◽  
Vol 2013 ◽  
pp. 1-6 ◽  
Author(s):  
Ennajeh Ines ◽  
Mohamed Faouzi Zid ◽  
Ahmed Driss
Keyword(s):  
Crystal Structure ◽  
Molybdenum Oxide ◽  
Three Dimensional ◽  
Ac Impedance Spectroscopy ◽  
Unit Cell Parameters ◽  
Solid State Method ◽  
Cell Parameters ◽  
Triclinic System ◽  
State Method ◽  
Mixed Framework

New molybdenum oxide Na1.92Mg2.04Mo3O12 has been synthesized by the solid state method. The title compound crystallizes in the triclinic system (space group P-1). The unit cell parameters are a = 6.9660(7) Å, b = 8.6352(8) Å, c = 10.2501(8) Å, α = 106.938(1)°, β = 104.825(1)°, γ = 103.206(1)°, V = 538.72(9) Å3, and Z = 2. The compound is isotypical to Ag2M2(MoO4)3 (M = Zn, Mg, Co, Mn). The structure can be described as a three-dimensional anionic mixed framework of MoO4 tetrahedra and pairs of Mg2O10 octahedra sharing common edges. The Na+ ions are disordered and located in the voids forming infinite channels running along the direction [100]. The electrical conductivity investigated from 693 K to 793 K by AC impedance spectroscopy is low (3.01×10−7 S cm−1 at 683 K).

scholarly journals Crystal Structure and Stereochemistry Study of 2-Substituted Benzoxazole Derivatives

2014 ◽  
Vol 2014 ◽  
pp. 1-7 ◽  
Author(s):  
Ahmed F. Mabied ◽  
Elsayed M. Shalaby ◽  
Hamdia A. Zayed ◽  
Esmat El-Kholy ◽  
Ibrahim S. A. Farag ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Single Crystal ◽  
Molecular Mechanics ◽  
Cyano Group ◽  
Molecular Geometry ◽  
Trans Configuration ◽  
Asymmetric Unit ◽  
Compound Ii ◽  
Single Crystal Analysis

The structure of 2-[(4-chlorophenylazo) cyanomethyl] benzoxazole, C15H9ClN4O (I), has triclinic (P1̅) symmetry. The structure displays N–H⋯N hydrogen bonding. The structure of 2-[(arylidene) cyanomethyl] benzoxazoles, C17H10N2O3 (II), has triclinic (P1̅) symmetry. The structure displays C–H⋯N, C–H⋯C hydrogen bonding. In (I), the chlorophenyl and benzoxazole groups adopt a trans configuration with respect to the central cyanomethyle hydrazone moiety. Compound (II) crystallized with two molecules in the asymmetric unit shows cisoid conformation between cyano group and benzoxazole nitrogen, contrary to (I). In (II) the benzodioxole has an envelope conformation (the C17 atom is the flap atom). The molecular geometry obtained using molecular mechanics (MM) calculations has been discussed along with the results of single crystal analysis.

X-ray powder diffraction data of LaNi0.5Ti0.45Co0.05O3, LaNi0.45Co0.05Ti0.5O3, and LaNi0.5Ti0.5O3 perovskites

2021 ◽  
pp. 1-6
Author(s):  
Mariana M. V. M. Souza ◽  
Alex Maza ◽  
Pablo V. Tuza
Keyword(s):  
Crystal Structure ◽  
Rietveld Method ◽  
Pechini Method ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Modified Pechini Method ◽  
Scanning Electron

In the present work, LaNi0.5Ti0.45Co0.05O3, LaNi0.45Co0.05Ti0.5O3, and LaNi0.5Ti0.5O3 perovskites were synthesized by the modified Pechini method. These materials were characterized using X-ray fluorescence, scanning electron microscopy, and powder X-ray diffraction coupled to the Rietveld method. The crystal structure of these materials is orthorhombic, with space group Pbnm (No 62). The unit-cell parameters are a = 5.535(5) Å, b = 5.527(3) Å, c = 7.819(7) Å, V = 239.2(3) Å3, for the LaNi0.5Ti0.45Co0.05O3, a = 5.538(6) Å, b = 5.528(4) Å, c = 7.825(10) Å, V = 239.5(4) Å3, for the LaNi0.45Co0.05Ti0.5O3, and a = 5.540(2) Å, b = 5.5334(15) Å, c = 7.834(3) Å, V = 240.2(1) Å3, for the LaNi0.5Ti0.5O3.

scholarly journals Crystal Structure Refinements of Four Monazite Samples from Different Localities

Minerals ◽  
2020 ◽  
Vol 10 (11) ◽  
pp. 1028 ◽  
Author(s):  
M. Mashrur Zaman ◽  
Sytle M. Antao
Keyword(s):  
Crystal Structure ◽  
Electron Probe ◽  
Unit Cell Volume ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Large Unit Cell ◽  
A Site

This study investigates the crystal chemistry of monazite (APO4, where A = Lanthanides = Ln, as well as Y, Th, U, Ca, and Pb) based on four samples from different localities using single-crystal X-ray diffraction and electron-probe microanalysis. The crystal structure of all four samples are well refined, as indicated by their refinement statistics. Relatively large unit-cell parameters (a = 6.7640(5), b = 6.9850(4), c = 6.4500(3) Å, β = 103.584(2)°, and V = 296.22(3) Å3) are obtained for a detrital monazite-Ce from Cox’s Bazar, Bangladesh. Sm-rich monazite from Gunnison County, Colorado, USA, has smaller unit-cell parameters (a = 6.7010(4), b = 6.9080(4), c = 6.4300(4) Å, β = 103.817(3)°, and V = 289.04(3) Å3). The a, b, and c unit-cell parameters vary linearly with the unit-cell volume, V. The change in the a parameter is large (0.2 Å) and is related to the type of cations occupying the A site. The average <A-O> distances vary linearly with V, whereas the average <P-O> distances are nearly constant because the PO4 group is a rigid tetrahedron.

Refinement of the crystal structure of sieleckiite and revision of its symmetry

2017 ◽  
Vol 81 (4) ◽  
pp. 917-922
Author(s):  
Peter Elliott
Keyword(s):  
Crystal Structure ◽  
Synchrotron Radiation ◽  
Single Crystal ◽  
Diffraction Data ◽  
X Ray Diffraction ◽  
Aluminium Phosphate ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Phosphate Mineral

AbstractThe crystal structure of the copper aluminium phosphate mineral sieleckiite, Cu3Al4(PO4)2 (OH)12·2H2O, from the Mt Oxide copper mine, Queensland, Australia was solved from single-crystal X-ray diffraction data utilizing synchrotron radiation. Sieleckiite has monoclinic rather than triclinic symmetry as previously reported and is space group C2/m with unit-cell parameters a = 11.711(2), b = 6.9233(14), c = 9.828(2) Å, β = 92.88(3)°, V = 795.8(3) Å3and Z = 2. The crystal structure, which has been refined to R1 = 0.0456 on the basis of 1186 unique reflections with Fo > 4σF, is a framework of corner-, edge- and face- sharing Cu and Al octahedra and PO4 tetrahedra.

scholarly journals The structure of a GFP-based antibody (fluorobody) to TLH, a toxin fromVibrio parahaemolyticus

2015 ◽  
Vol 71 (7) ◽  
pp. 913-918 ◽  
Author(s):  
Yaoguang Chen ◽  
Xiaocheng Huang ◽  
Rongzhi Wang ◽  
Shihua Wang ◽  
Ning Shi
Keyword(s):  
Crystal Structure ◽  
Green Fluorescent Protein ◽  
Vibrio Parahaemolyticus ◽  
Fluorescent Protein ◽  
Hybrid Molecule ◽  
Unit Cell Parameters ◽  
Cell Parameters ◽  
Food Borne ◽  
Vapour Diffusion ◽  
Green Fluorescent

A fluorobody is a manmade hybrid molecule that is composed of green fluorescent protein (GFP) and a fragment of antibody, which combines the affinity and specificity of an antibody with the visibility of a GFP. It is able to provide a real-time indication of binding while avoiding the use of tags and secondary binding reagents. Here, the expression, purification and crystal structure of a recombinant fluorobody for TLH (thermolabile haemolysin), a toxin from the lethal food-borne disease bacteriumVibrio parahaemolyticus, are presented. This is the first structure of a fluorobody to be reported. Crystals belonging to space groupP43212, with unit-cell parametersa=b= 63.35,c = 125.90 Å, were obtained by vapour diffusion in hanging drops and the structure was refined to anRfreeof 16.7% at 1.5 Å resolution. The structure shows a CDR loop of the antibody on the GFP scaffold.

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