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.

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 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.

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.

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.

Reactions between Co(II), 1,2-bis(diphenylphosphino)ethane, and NaBH3CN in the presence and absence of CO. The crystal structure of bis(cyanotrihydroborato)tetrakis(N,N-dimethylformamide)cobalt(II)

1988 ◽  
Vol 66 (7) ◽  
pp. 1770-1775 ◽  
Author(s):  
David J. Elliot ◽  
Sanna Haukilahti ◽  
David G. Holah ◽  
Alan N. Hughes ◽  
Stanislaw Maciaszek ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Triclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
R Factor

Reactions between Co(II), Diphos, and NaBH3CN lead to Co(BH3CN)2(Diphos)2, 1, or [Co(BH3CN)(Diphos)2]X, 2 (X = ClO4 or BPh4), and, in certain solvents, 2 reacts to produce [Co(CN)(Diphos)2](ClO4). Compound 1 can be reversibly converted to Co(BH3CN)2(DMF)4, 4, via Co(BH3CN)2(Diphos)(DMF). In addition, 1 reacts with CO to form the Co(I) and Co(III) compounds [Co(Diphos)2](CO)]X and [Co(Diphos)2(CN)2]X (X = BH3CN or BPh4). Single crystal X-ray diffraction studies of 4 show that the compound crystallizes in the triclinic space group [Formula: see text], with unit cell parameters a = 7.572(6), b = 9.695(6), c = 9.395(6) Å, α = 81.06(4), β = 68.46(5), γ = 68.19(5)°, V = 595.5 Å3, Z = 1, and dcalcd = 1.202 g cm−3. The structure converged to a conventional R factor of 0.040 for 2841 observations and showed an octahedral arrangement of four O atoms from DMF molecules and two trans N-bound BH3CN groups around the Co(II) center.

scholarly journals Synthesis, Crystal structure of hepta (pyridinium) bis (hexachlorobismuthate (III)) nitrate [C5H6N]7(BiCl6)2(NO3)

2013 ◽  
Vol 9 (2) ◽  
pp. 1975-1987
Author(s):  
Ben Tahar Fayçal ◽  
Perez Olivier ◽  
Slaheddine Chaabouni
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Room Temperature ◽  
Three Dimensional ◽  
Unit Cell ◽  
Unit Cell Parameters ◽  
Monoclinic System ◽  
Cell Parameters ◽  
Dimensional Network

An hepta (pyridinium) bis (hexachlorobismuthate (III)) nitrate, (C5H6N)7(BiCl6)2(NO3) crystallizes at room temperature in the monoclinic system, space group P21/n, with the following unit-cell parameters: a = 9.555(1) Å, b = 16.847(1) Å, c = 32.522(1) Å, β = 94.37° , V = 5219.8 Å3 and four molecules per unit cell. Its crystal structure was determined and refined down to R1 = 0.0504, wR2 = 0.0667. The structure of the title compound, (C5H6N)7(BiCl6)2(NO3) consists of seven monoprotonated pyridinium (C5H6N)+ cations, two independent octahedron [BiCl6]3- and an isolated NO3- anion. These entities are linked together through N-H.....Cl and N-H.....O hydrogen bonds, originating from the (C5H6N)+ groups and the isolated anion of nitrate to forming a three dimensional network.

Tavagnascoite, Bi4O4(SO4)(OH)2, a new oxyhydroxy bismuth sulfate related to klebelsbergite

2016 ◽  
Vol 80 (4) ◽  
pp. 647-657 ◽  
Author(s):  
Luca Bindi ◽  
Cristian Biagioni ◽  
Bruno Martini ◽  
Adrio Salvetti ◽  
Giovanni Dalla Fontana ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
New Mineral ◽  
Chemical Formula ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Rounding Errors ◽  
X Ray ◽  
Cell Parameters ◽  
Ore District

AbstractThe new mineral tavagnascoite, Bi4O4(SO4)(OH)2, was discovered in the Pb-Bi-Zn-As-Fe-Cu ore district of Tavagnasco, Turin, Piedmont, Italy. It occurs as blocky, colourless crystals, up to 40 μm in size, with a silky lustre. In the specimen studied, tavagnascoite is associated with other uncharacterized secondary Bi-minerals originating from the alteration of a bismuthinite ± Bi-sulfosalt assemblage. Electron microprobe analyses gave (average of three spot analyses, wt.%) Bi2O385.32, Sb2O30.58, PbO 2.18, SO38.46, H2Ocalc1.77, sum 98.31. On the basis of 10 O apfu, the chemical formula is (Bi3.74Pb0.10Sb0.04)∑ = 3.88O3.68(SO4)1.08(OH)2, with rounding errors. Main calculated diffraction lines are [din Å (relative intensity)hkl] 6.39 (29) 012, 4.95 (19) 111,4.019(32)121,3.604(28)014 and 3.213(100)123. Unit-cell parameters area= 5.831(1),b= 11.925(2),c= 15.123(1) Å,V= 1051.6(3) Å3, Z = 4, space groupPca21. The crystal structure was solved and refined from single-crystal X-ray diffraction data toR1= 0.037 on the basis of 1269 observed reflections. It consists of Bi–O polyhedra and SO4tetrahedra. Bismuth polyhedra are connected each to other to form Bi–O sheets parallel to (001). Successive sheets are linked together by SO4groups and hydrogen bonds. Tavagnascoite is the Bi-analogue of klebelsbergite, Sb4O4(SO4)(OH)2, and it is the fifth natural known bismuth sulfate without additional cations. The mineral and its name have been approved by the IMA CNMNC (2014-099).

Nordgauite, MnAl2(PO4)2(F,OH)2·5H2O, a new mineral from the Hagendorf-Süd pegmatite, Bavaria, Germany: description and crystal structure

2011 ◽  
Vol 75 (2) ◽  
pp. 269-278 ◽  
Author(s):  
W. D. Birch ◽  
I. E. Grey ◽  
S. J. Mills ◽  
A. Pring ◽  
C. Bougerol ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Optical Properties ◽  
Microprobe Analysis ◽  
Electron Microprobe Analysis ◽  
New Mineral ◽  
Unit Cell Parameters ◽  
Triclinic Space Group ◽  
Cell Parameters ◽  
Fine Grained ◽  
Synchrotron Xrd

AbstractNordgauite, MnAl2(PO4)2(F,OH)2·5H2O, is a new secondary phosphate from the Hagendorf-Süd pegmatite, Bavaria, Germany. It occurs as white to off-white compact waxy nodules and soft fibrous aggregates a few millimetres across in altered zwieselite—triplite. Individual crystals are tabular prismatic, up to 200 μ long and 10 μ wide. Associated minerals include fluorapatite, sphalerite, uraninite, a columbite—tantalite phase, metastrengite, several unnamed members of the whiteite—jahnsite family, and a new analogue of kingsmountite. The fine-grained nature of nordgauite meant that only limited physical and optical properties could be obtained; streak is white; fracture, cleavage and twinning cannot be discerned. Dmeas. and Dcaic. are 2.35 and 2.46 g cm–3, respectively; the average RI is n = 1.57; the Gladstone-Dale compatibility is —0.050 (good). Electron microprobe analysis gives (wt.%): CaO 0.96. MgO 0.12, MnO 14.29, FeO 0.60, ZnO 0.24, A12O3 22.84, P2O5 31.62, F 5.13 and H2O 22.86 (by CHNX less F=O 2.16, total 96.50. The corresponding empirical formula is (Mn0.90Ca0.08Fe0.04Zn0.01Mg0.01)-Σi.04Ai2.0i(PO4)2[F1.21,(OH)0.90]Σ2.11·5.25H2O. Nordgauite is triclinic, space group P1̄, with the unit-cell parameters: a = 9.920(4), b = 9.933(3), c = 6.087(2) Å, α = 92.19(3), β = 100.04(3), γ = 97.61(3)°, V = 584.2(9) Å3 and Z = 2. The strongest lines in the XRD powder pattern are [d in Å (I) (hkl)] 9.806 (100)(010), 7.432 (40)(l1̄0), 4.119 (20)(210), 2.951 (16)(031), 4.596 (12)(21̄O), 3.225 (12)(220) and 3.215 (12)(121). The structure of nordgauite was solved using synchrotron XRD data collected on a 60 μm × 3 μm × 4 μm needle and refined to R1 = 0.0427 for 2374 observed reflections with F > 4σ(F). Although nordgauite shows stoichiometric similarities to mangangordonite and kastningite, its structure is more closely related to those of vauxite and montgomeryite in containing zig-zag strings of corner-connected Al-centred octahedra along [011], where the shared corners are alternately in cis and trans configuration. These chains link through corner-sharing with PO4 tetrahedra along [001] to form (100) slabs that are interconnected via edge-shared dimers of MnO6 polyhedra and other PO4 tetrahedra.

scholarly journals Synthese und Kristallstruktur von Ba(HSO4)2(H2SO4)3 und Sr(HSO4)2(H2SO4) / Synthesis and Structure of Ba (HSO4)2(H2SO4)3 and Sr(HSO4)2(H2SO4)

1996 ◽  
Vol 51 (7) ◽  
pp. 952-958 ◽  
Author(s):  
C. Werner ◽  
E. Kemnitza ◽  
H. Worzalab ◽  
S. Trojanov
Keyword(s):  
Hydrogen Bonds ◽  
Binary Systems ◽  
Unit Cell ◽  
Unit Cell Parameters ◽  
Orthorhombic Space Group ◽  
Triclinic Space Group ◽  
Space Group ◽  
Cell Parameters ◽  
Trigonal Prismatic ◽  
Oxygen Atoms

From the binary systems M2SO4/H2SO4 (M = Ba. Sr), two new hydrogen sulfates, (Ba(HSO4)2(H2SO4)3 and Sr(HSO4)2(H2SO4), have been synthesized and structurally characterized.Ba(HSO4)2(H2SO4)3 crystallizes in the orthorhombic space group P21212, with unit cell parameters a = 4.680(1), b = 11.267(2), c = 29.188(6)A, Z = 4. BaO9 trigonal prismatic polyhedra with Ba-O distances of 2.68 - 3.02 Å from nine different SO4 tetrahedra are connected via common bases and build “isolated” columns consisting of O-S-O bridged double chains along the x-axis. HSO4 and H2SO4 tetrahedra are linked via hydrogen bonds to form columns. Sr(HSO4)2(HTSO4) crystallizes in the triclinic space group P1̄ with unit cell parameters a = 5.971(1), b = 8.468(2), c = 10.226(2)Å, α = 81.71(3), β = 83.30(3), γ = 70.69(3)°, Z = 2. Sr is coordinated by nine oxygen atoms from seven different SO4 tetrahedra with Sr-O distances of 2.47 - 2.84 Å. The SrO9 polyhedra build layers consisting of O-S-O bridged chains. Three crystallographically different SO4 tetrahedra are linked via hydrogen bonds to form a kind of flattened cylinder along the x-axis.

Amphiphilic aluminium(III) and gallium(III) corroles

2007 ◽  
Vol 11 (03) ◽  
pp. 189-197 ◽  
Author(s):  
Karn Sorasaenee ◽  
Pouyan Taqavi ◽  
Lawrence M. Henling ◽  
Harry B. Gray ◽  
Elena Tkachenko ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Electronic Absorption ◽  
Spectroscopic Properties ◽  
Fluorescence Band ◽  
Unit Cell Parameters ◽  
Triclinic Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Polar Head ◽  
Head Groups

The preparation and spectroscopic properties of a series of metallocorroles with polar head groups CHO and CH = C ( CN )( COOH ) are reported, as well as the X-ray crystal structure of 5,10,15-tris(pentafluorophenyl)corrolatoaluminium(III)bispyridine (triclinic space group (P-1) with unit cell parameters: a = 9.426(1) Å; b = 13.202(1) Å; c = 19.936(1) Å; α = 74.19(1)°; β = 78.47(1)°; γ = 75.75(1)°; V = 2289.57(8) Å3). Amphiphilic aluminium(III) and gallium(III) corroles exhibit electronic absorption (Soret peaks between 410 and 448 nm; Q-bands between 584 and 638 nm) and fluorescence (band maxima between 634 and 706 nm) at lower energies than their hydrophobic analogs.

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