scholarly journals Synthesis and spectroscopic properties of geminal-bis(tertbutylamino) phosphazenes obtained by the reaction of spiro and ansa phenoxyphosphazenes with the tert-butylamine and the crystal structure of 2,2-[2,2’-metheylenebis(4-chlorophenoxy)]-4,4-bis(tert-butylamino)-6,6-dichlorocyclo- 2λ5,4λ5,6λ5-triphosphazatriene

2011 ◽  
Vol 76 (6) ◽  
pp. 831-840
Author(s):  
Diğdem Erdener ◽  
Mustafa Yildiz ◽  
Hüseyin Ünver ◽  
Ocak İskeleli ◽  
Nuri Durlu
Keyword(s):  
Crystal Structure ◽  
31P Nmr ◽  
Spectroscopic Properties ◽  
Monoclinic Space Group ◽  
Spectroscopic Techniques ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
X Ray Crystallography ◽  
Tert Butylamine

The condensation reactions of partly substituted spiro and ansa phenoxycyclotriphosphazenes, N3P3[2,2'-methylenebis(4-chlorophenoxide)]Cl4 (1 and 2) with tert-butylamine produce disubstituted geminal-bis(tert-butylamino)phenoxyphosphazene derivatives (3 and 4). The structures of these compounds were characterized by elemental analysis, and IR, 1H-, 13C-, 31P-NMR and mass spectroscopic techniques. Compound 3 was also examined by X-ray crystallography and found to be crystallized in the monoclinic space group P21/n with the unit cell parameters: a = 10.842(4), b = 9.375(5), c = 29.104(11) ?, ? = 99.25(3)?, V = 2920(2) ?3, Dx = 1.404 g cm-3.

scholarly journals Synthesis and Crystal Structure of Unexpected (1S,4R,5R,6S)-4-Cyano-2,2,6-trimethyl-3-azabicyclo[3.3.1]nonan-6-yl Acetate

2017 ◽  
Vol 70 (12) ◽  
pp. 1269
Author(s):  
Steven Gareth Williams ◽  
Mohan Bhadbhade ◽  
Roger Bishop ◽  
Alison Thavary Ung
Keyword(s):  
Crystal Structure ◽  
Mass Spectrometry ◽  
High Resolution Mass Spectrometry ◽  
Unit Cell Parameters ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Cell Parameters ◽  
X Ray Crystallography ◽  
Ir And Nmr Spectroscopy ◽  
Resolution Mass

The reaction of (–)-β-pinene with KCN under a mild bridged Ritter reaction gave (1S,5R,6S)-2,2,6-trimethyl-3-aza-bicyclo[3.3.1]non-3-en-6-yl acetate that subsequently reacted to provide an unexpected (1S,4R,5R,6S)-4-cyano-2,2,6-trimethyl-3-azabicyclo[3.3.1]nonane-6-yl acetate. The structure of the compound was determined by high-resolution mass spectrometry, and IR and NMR spectroscopy and confirmed by single crystal X-ray crystallography. The compound crystallises in the monoclinic P21 space group, with unit cell parameters a 8.6120 (17), b 7.4570 (15), c 11.189 (2) Å, and β 110.16 (3)°.

Preparation and crystal structure of SbV1.50InIII0.50(PO4)3 and (SbV0.50InIII0.50)P2O7

2008 ◽  
Vol 23 (3) ◽  
pp. 232-240
Author(s):  
Abderrahim Aatiq ◽  
Rachid Bakri ◽  
Aaron Richard Sakulich
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Room Temperature ◽  
Rietveld Method ◽  
Monoclinic Space Group ◽  
Unit Cell Parameters ◽  
Orthorhombic System ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

Synthesis and structure of two phosphates belonging to the ternary Sb2O5–In2O3–P2O5 system are realized. Structures of SbV1.50InIII0.50(PO4)3 and (SbV0.50InIII0.50)P2O7 phases, obtained by solid state reaction in air at 950 °C, were determined at room temperature from X-ray powder diffraction using the Rietveld method. SbV1.50InIII0.50(PO4)3 have a monoclinic (space group P21/n) distortion of the Sc2(W O4)3-type framework. Its structure is constituted by corner-shared SbO6 or InO6 octahedra and PO4 tetrahedra. Monoclinic unit cell parameters are a=11.801(2) Å, b=8.623(1) Å, c=8.372(1) Å, and β=90.93(1)°. (Sb0.50In0.50)P2O7 is isotypic with (Sb0.50Fe0.50)P2O7 and crystallizes in orthorhombic system (space group Pna21) with a=7.9389(1) Å, b=16.0664(2) Å, and c=7.9777(1) Å. Its structure is built up from corner-shared SbO6 or InO6 octahedra and P2O7 groups (two group-types). Each P2O7 group shares its six vertices with three SbO6 and three InO6 octahedra, and each octahedron is connected to six P2O7 groups.

Molecular and crystal structure of a copper(II) complex of sildenafil

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Akhmatkhodja N. Yunuskhodjayev ◽  
Shokhista F. Iskandarova ◽  
Vahobjon Kh. Sabirov
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Unit Cell ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Piperazine Ring ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

Abstract The crystal structure of a copper(II) complex of protonated sildenafil, CuCl3C22H31N6O4S⋅2H2O was studied by single crystal X-ray diffraction. The compound crystallizes in the monoclinic space group P21/n with the unit cell parameters a = 15.4292(2), b = 9.06735(12), c = 21.1752(2) Å, V = 2945.48(7) Å3, Z = 4. The Cu atom is coordinated by the sildenafil ligand via the N2 atom of the pyrazolopyrimidine ring and by three chloride anions. Sildenafil is protonated at the methylated N6 atom of the piperazine ring and it is cation ligand with a 1+ charge.

scholarly journals Expression, crystallization and preliminary X-ray analysis of McbB, a multifunctional enzyme involved in β-carboline skeleton biosynthesis

2014 ◽  
Vol 70 (10) ◽  
pp. 1402-1405 ◽  
Author(s):  
Hua Wang ◽  
Huaidong Zhang ◽  
Yanling Mi ◽  
Jianhua Ju ◽  
Qi Chen ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Data Analysis ◽  
Preliminary Data ◽  
Catalytic Mechanism ◽  
Monoclinic Space Group ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Therapeutic Value ◽  
Ring Structures

β-Carboline alkaloids (βCs), with tricyclic pyrido[3,4-b]indole rings, have important pharmacological and therapeutic value. In the biosynthesis of βCs, the Pictet–Spengler (PS) cyclization reaction is responsible for the formation of ring structures. McbB is one of a few enzymes that are known to catalyse PS cyclization. It can also catalyse decarboxylation and oxidation. Here, the expression, crystallization and preliminary data analysis of McbB are reported. The crystals diffracted to 2.10 Å resolution and belonged to the monoclinic space groupP21, with unit-cell parametersa= 66.06,b= 85.48,c= 106.19 Å, α = 90.00, β = 106.77, γ = 90.00°. These results provide a basis for solving the crystal structure and elucidating the catalytic mechanism for McbB.

scholarly journals Synthesis and crystal structure of 1-ethyl-3-(phenyl)-1,2,3-triazolium percholorate

2003 ◽  
Vol 1 (4) ◽  
pp. 477-490
Author(s):  
Beeranahally Doreswamy ◽  
Madegowda Mahendra ◽  
Sridhar Anandalwar ◽  
Javaregowda Prasad ◽  
Kempegowda Mantelingu ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Structural Type ◽  
Monoclinic Space Group ◽  
Intermolecular Hydrogen Bonds ◽  
Nitrenium Ions ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Cell Parameters ◽  
X Ray Crystallography

AbstractThe isolation of stable carbenes of the Arduengo (1a) and Wanzlick (2a) type has prompted us to look for stable nitrenium ions of the related structural type 1-ethyl-3-(phenyl)-1,2,3-triazolium perchlorate (6+). The title compound C10H14Cl N3O4 was isolated and structure was investigated by X-ray crystallography. It crystallizes in the monoclinic space group P21/c with cell parameters a=6.697(4) Å, b=9.724(9) Å, c=19.844(2) Å and Z=4. The final residual factor is R1=0.0471 for 1545 reflections with I>2σ(I). The structure exhibits intermolecular hydrogen bonds.

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.

scholarly journals Structures of ruthenium-modified Pseudomonas aeruginosa azurin and [Ru(2,2′-bipyridine)2(imidazole)2]SO4·10H2O

1999 ◽  
Vol 55 (2) ◽  
pp. 379-385 ◽  
Author(s):  
Salem Faham ◽  
Michael W. Day ◽  
William B. Connick ◽  
Brian R. Crane ◽  
Angel J. Di Bilio ◽  
...  
Keyword(s):  
Monoclinic Space Group ◽  
Native Protein ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
X Ray Crystallography ◽  
Peg 4000 ◽  
Dark Green ◽  
Atomic Coordinates

The crystal structure of Ru(2,2′-bipyridine)2(imidazole)(His83)azurin (RuAz) has been determined to 2.3 Å resolution by X-ray crystallography. The spectroscopic and thermodynamic properties of both the native protein and [Ru(2,2′-bipyridine)2(imidazole)2]2+ are maintained in the modified protein. Dark-green RuAz crystals grown from PEG 4000, LiNO3, CuCl2 and Tris buffer are monoclinic, belong to the space group C2 and have cell parameters a = 100.6, b = 35.4, c = 74.7 Å and β =  106.5°. In addition, [Ru(2,2′-bipyridine)2(imidazole)2]SO4·10H2O was synthesized, crystallized and structurally characterized by X-ray crystallography. Red–brown crystals of this complex are monoclinic, space group P21/n, unit-cell parameters a = 13.230 (2), b = 18.197 (4), c = 16.126 (4) Å, β = 108.65 (2)°. Stereochemical parameters for the refinement of Ru(2,2′-bipyridine)2(imidazole)(His83) were taken from the atomic coordinates of [Ru(2,2′-bipyridine)2(imidazole)2]2+. The structure of RuAz confirms that His83 is the only site of chemical modification and that the native azurin structure is not perturbed significantly by the ruthenium label.

Synthesis, Characterization, Fluorescence and Antibacterial Activity of the Re(VII) Complex [ReO3(phen)(H2PO4)]・H2O

2012 ◽  
Vol 67 (11) ◽  
pp. 1178-1184 ◽  
Author(s):  
Ahlem Maalaoui ◽  
Olfa B. Said ◽  
Samah T. Akriche ◽  
Salem S. Al-Deyab ◽  
Mohamed Rzaigui
Keyword(s):  
Thermal Stability ◽  
Spectroscopic Properties ◽  
Monoclinic Space Group ◽  
Coordination Geometry ◽  
Unit Cell Parameters ◽  
Neutral Complex ◽  
X Ray ◽  
Cell Parameters ◽  
Acid Ligand ◽  
First Time

Single crystals of a Re(VII) complex, the dihydrogenophosphato phenanthroline trioxo-rhenium monohydrate of formula [ReO3(phen)(H2PO4)]⋅H2O (phen=1,10-phenanthroline), were prepared in aqueous solution. X-Ray analysis shows that it crystallizes in the monoclinic space group P21/c with the unit cell parameters: a=8.611(2), b=13.881(2), c=14.502(4) Å , β =120:87(2)°, V =1487.9(6) Å3 and Z = 4. In the neutral complex, the rhenium is in the oxidation state +VII, coordinated by two nitrogen atoms of the bidentate phen, three terminal oxygen atoms and, for the first time, one oxygen atom of the mono-deprotonated phosphoric acid ligand H2PO-4 , forming a squarebased bipyramidal coordination geometry. The thermal stability, IR, UV/Vis and fluorescence spectroscopic properties are given. The complex shows antimicrobial activity against five different microbes.

scholarly journals The crystal structure and spectroscopic properties of catena- (2-methylimidazolium bis(μ2-chloro)-aqua-chloromanganese(II))

2011 ◽  
Vol 76 (2) ◽  
pp. 235-247 ◽  
Author(s):  
Barbara Hachuła ◽  
Monika Pędras ◽  
Maria Nowak ◽  
Joachim Kusz ◽  
Danuta Pentak ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Layer Structure ◽  
Three Dimensional ◽  
Spectroscopic Properties ◽  
Chloride Anion ◽  
Monoclinic Space Group ◽  
Stacking Interactions ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cell Parameters

? novel manganese(II) coordination polymer, catena-(2- methylimidazolium bis(?2-chloro)-aqua-chloromanganese(II)), {(C4H7N2)[MnCl3(H2O)]}n, was synthesized, structurally characterized by FTIR spectroscopy and confirmed by single crystal X-ray diffraction analysis. Thermogravimetric analysis and EPR spectroscopy of the compound were also performed. The colourless crystals of the complex were monoclinic, space group P21/c, with the cell parameters a = 11.298(2) ?, b = 7.2485(14) ?, c = 14.709(5) ?, ? = 128.861(18)?, V = 938.0(5) ?3, Z = 4 and R1 = 0.03. The title compound consisted of onedimensional infinite anionic chains [MnCl3(H2O)]n and isolated 2- methylimidazolium cations. The Mn(II) atom was octahedrally coordinated to four bridging chloride anions [Mn-Cl = 2.5109(6) - 2.5688(7) ?], one terminal chloride anion [Mn-Cl = 2.5068(11) ?] and a H2O molecule [Mn-O = 2.2351(17) ?]. A three-dimensional layer structure was constructed via hydrogen bonds and by weak ?-? stacking interactions. A four-step thermal decomposition occurred in the temperature range 25-900?C under nitrogen.

scholarly journals Synthesis, Characterization and Crystal Structure of Bis-(2-Hydroxybenzaldehyde)Diaminoguanizone

2008 ◽  
Vol 3 (2) ◽  
pp. 119-121
Author(s):  
Diana Dragancea ◽  
Vladimir B. Arion ◽  
Sergiu Shova
Keyword(s):  
Crystal Structure ◽  
Lone Pair ◽  
Azomethine Nitrogen ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Planar Conformation ◽  
Intramolecular Hydrogen

The new ligand, bis(2-hydroxybenzaldehyde)diaminoguanizone (1) has been synthesized and characterized by elemental analysis, IR and 1H NMR spectroscopies. The crystal structure of the compound was determined by X-ray diffraction. The ligand C15H15N5O2·C2H5OH crystallizes in the monoclinic space group P21/c with unit cell parameters a = 8.9102(3), b = 10.0357(3), c = 19.7618(6) Å, β = 98.385(2)°, Z = 4, V = 1748.21(9) Å3, R1 = 0.040. The amino form of the ligand adopts a planar conformation stabilized by two intramolecular hydrogen bonds of the type O–H···N, in which the H atoms of the central amino group are directed to the lone-pair regions of the azomethine nitrogen atoms.

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