scholarly journals Synthesis and Crystal Structure of 1-(4-Nitrobenzyl)-3-allyl-1H-benzo[d]imidazol-2(3H)-one

2013 ◽  
Vol 2013 ◽  
pp. 1-8
Author(s):  
Dounia Belaziz ◽  
Santiago V. Luis ◽  
Youssef Kandri Rodi ◽  
Inés Martí ◽  
Vicente Martí-Centelles
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Intermolecular Interactions ◽  
Crystal Packing ◽  
Van Der Waals Interactions ◽  
Monoclinic Space Group ◽  
Synthesis And Crystal Structure ◽  
Cell Parameters ◽  
Computational Calculations ◽  
The Stability

A functionalized benzimidazole, 1-(4-nitrobenzyl)-3-allyl-1H-benzo[d]imidazol-2(3H)-one, has been synthesized, and the crystal structure was determined and analyzed. This compound crystallizes in the monoclinic, space group P21/n (number 14)cwith cell parameters,a=7.12148(8) Å,b=16.12035(17) Å,c=13.04169(17) Å,β=93.3043(11),V=1494.71(3) Å3, andDcalc= 1.375 g/mm3. The solid state geometry is stabilized by intermolecularπ–πinteractions along with the van der Waals interactions which contribute to the stability of the crystal packing. Computational calculations have been used to properly understand the main intermolecular interactions present in the crystal.

scholarly journals Synthesis and Crystal Structure of 6-Bromo-2-(furan-2-yl)-3-(prop-2-ynyl)-3H-imidazo[4,5-b]pyridine

2013 ◽  
Vol 2013 ◽  
pp. 1-5 ◽  
Author(s):  
Youssef Kandri Rodi ◽  
Santiago V. Luis ◽  
Inés Martí ◽  
Vicente Martí-Centelles ◽  
Younès Ouzidan
Keyword(s):  
Crystal Structure ◽  
Crystal And Molecular Structure ◽  
Crystal Packing ◽  
Molecular Geometry ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Cell Parameters ◽  
Primary Focus

The crystal and molecular structure of 6-bromo-2-(furan-2-yl)-3-(prop-2-ynyl)-3H-imidazo[4,5-b]pyridine (C13H8BrN3O) has been investigated from single crystal X-ray diffraction data. The primary focus is to investigate the molecular geometry of this compound in the solid state along with the associated intermolecular hydrogen bonding and relatedπ-πinteractions present in the crystal packing. This compound crystallizes in the monoclinic space groupP21/nwith cell parameters:a= 4.39655(19) Å,b= 13.5720(5) Å,c= 20.0471(5) Å,β= 94.753(3),V= 1192.10(7) Å3,D= 1.683 g·cm−3, andZ= 4. The crystal structure is stabilized byπ-πinteractions and intermolecular C–H⋯N and C–H⋯O interactions.

Synthesis and crystal structure of the rare earth borogermanate EuGeBO5

2017 ◽  
Vol 72 (2) ◽  
pp. 95-99 ◽  
Author(s):  
Yang Chi ◽  
Yan Zhuang ◽  
Sheng-Ping Guo
Keyword(s):  
Crystal Structure ◽  
Rare Earth ◽  
Earth Metal ◽  
Monoclinic Space Group ◽  
Unit Cell Parameters ◽  
Synthesis And Crystal Structure ◽  
Cell Parameters ◽  
Type Layer ◽  
Related Compounds ◽  
The Rare Earth

AbstractThe synthesis and crystal structure of the rare earth borogermanate EuGeBO5 are reported. It is synthesized by high-temperature solid-state reaction and crystallizes in the monoclinic space group P21/c (no. 14) with the unit cell parameters a=4.8860(5), b=7.5229(8), c=9.9587(10) Å, and β=91.709(3)°. Its crystal structure features a polyanion-type layer (GeBO5)3− constructed by BO4 and GeO4 tetrahedra connected alternatingly. Eu3+ ions are located in cavities and are coordinated by eight O atoms. Various structures of the related compounds REMM′O5 (RE=rare earth metal; M=Si, Ge, and Sn; M′=B, Al, and Ga) are also discussed.

Darstellung und Kristallstruktur von [(Me3Si)2CH(i-Pr)InCl]2 / Synthesis and Crystal Structure of [(Me3Si)2CH(i-Pr)InCl]2

1991 ◽  
Vol 46 (11) ◽  
pp. 1539-1543 ◽  
Author(s):  
Bernhard Neumüller
Keyword(s):  
Crystal Structure ◽  
Mass Spectrometry ◽  
Solid State ◽  
Title Compound ◽  
Unit Cell ◽  
Synthesis And Crystal Structure ◽  
Space Group ◽  
Cell Parameters

The title compound 1 has been prepared by the reaction of i-PrInCl2 with LiCH(SiMe3)2 in diethylether at -30 °C. The colorless substance 1 was characterized by NMR, IR, and RE spectroscopy, as well as by mass spectrometry. 1 is dimer in solution and the solid state and crystallizes in the space group P21/c with the cell parameters a = 1206.4(3) pm, b = 905.7(2) pm, c = 1591.2(5) pm, and β = 101.18(2)°. The unit cell contains two centrosymmetrical dimeric molecules.

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.

Synthesis and Crystal Structure of Tetra(n-butyl)ammonium Hydroxomethoxophthalocyaninato(2-)iridate(III) Methanol Solvate

1999 ◽  
Vol 03 (03) ◽  
pp. 169-171 ◽  
Author(s):  
HEINER HÜCKSTÄDT ◽  
HEINER HOMBORG
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Ammonium Hydroxide ◽  
Complex Salt ◽  
Strong Hydrogen Bond ◽  
Monoclinic Space Group ◽  
Synthesis And Crystal Structure ◽  
Space Group ◽  
Cell Parameters

Bis(phthalocyaninato(2-)iridium(II)) reacts in methanol with excess tetra(n-butyl)ammonium hydroxide to yield tetra(n-butyl)ammonium hydroxomethoxophthalocyaninato(2-)iridate(III). The complex salt crystallizes as a methanol solvate in the monoclinic space group P21/n(No. 14) with cell parameters a = 12.510(1) Å, b = 19.561(3) Å, c = 18.489(2) Å, = 90.42(1) °, Z = 4. The Ir atom is hexacoordinated with four isoindole N atoms ( N iso ) of the severely saddled pc ligand and two O atoms of the hydroxide ( O 1) and methoxide ( O2 ) ligand respectively in a mutual trans arrangement. The average Ir-N iso distance is 1.981(5) Å, the Ir-O1 distance 2.038(7) Å and the Ir-O2 distance 2.061(6) Å. The O atom of the solvate ( O3 ) is bound to O2 by a strong hydrogen bond with an O2 - O3 distance of 2.60(1) Å.

scholarly journals The Synthesis and Crystal Structure of N-tert-Butyl-3-(tert-butylimino)-2-nitropropen-1 -amine

1993 ◽  
Vol 48 (8) ◽  
pp. 1138-1142 ◽  
Author(s):  
Daryl L. Ostercamp ◽  
Lisa M. Preston ◽  
Kay D. Onan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Solid State ◽  
Unit Cell ◽  
Monoclinic Space Group ◽  
Synthesis And Crystal Structure ◽  
Space Group ◽  
Tert Butyl ◽  
Intramolecular Hydrogen ◽  
Hydrolysis Of

The unit cell of N-tert-butyl-3-(tert-butylimino)-2-nitropropen-1-amine (4) is monoclinic, space group P21/C, with a = 9.669(4), b = 16.415(6), c = 17.341 (7) Å, and Z = 4. Hydrolysis of 4 leads to (E)-3-(N-tert-butylamino)-2-nitro-2-propenal (5), whose unit cell is monoclinic, space group P21/n, with a = 6.821(1), b = 20.707(6), c = 6.303(1)Å, and Z = 4. Compounds 4 and 5 both possess C2 symmetry in the solid state, their “U-shaped” conjugated cores being essentially planar. In each case this planarity is enforced by an intramolecular hydrogen bond.

scholarly journals Crystallographic and DFT Studies on Pyrrolo[1,2-c]imidazole Scaffolds

2014 ◽  
Vol 2014 ◽  
pp. 1-8
Author(s):  
Manikandan Jayaraman ◽  
Rajarathinam Balakrishnan ◽  
Kannan Muthu ◽  
Manivel Panneerselvam ◽  
Vasuki Gnanasambandam ◽  
...  
Keyword(s):  
Density Functional ◽  
Crystal Packing ◽  
Stable State ◽  
Chair Conformation ◽  
Unit Cell ◽  
Basis Set ◽  
Monoclinic Space Group ◽  
Cell Parameters ◽  
B3lyp Method ◽  
The Stability

The crystal structures of the compounds C15H14N4O2 (1) and C16H16N4O4 (2) are reported and analyzed by single crystal X-ray diffraction technique. Compounds (1) and (2) crystallized in monoclinic space group P21/c and Cc with four molecules in the unit cell, respectively. The unit cell parameters for compound (1) are a = 11.4501(15) Å, b = 9.7869(11) Å, c = 12.3653(15) Å, β = 90.997(11)°, and Volume = 1385.5(3) Å3 and for compound (2) are a = 13.865(2) Å, b = 6.9538(8) Å, c = 16.841(2) Å, β = 98.602(11)°, and Volume = 1605.4(4) Å3. In both compounds (1) and (2), the pyrrolidine ring adopts half-chair conformation. Moreover, both inter- and intramolecular N–H⋯O hydrogen bonds stabilize the crystal structure and play a crucial role in crystal packing. This intermolecular interaction alone constructs C11 chain motif in both compounds. It is also supported by weak intermolecular π-π interaction which is essential for the stability of the crystal packing. Further, the Density Functional Theory (B3LYP) method with standard 6-31G basis set was used in the calculation and calculated geometrical parameter is correlated with the corresponding experimental data. The obtained HOMO and LUMO energies are in negative values indicating that the compounds are in stable state.

Synthesis and Crystal Structure of 2,4,6-Triphenylpyrylium Acetonato(C)chlorophthalocyaninato(2–)iridate(III) Monohydrate

1998 ◽  
Vol 02 (03) ◽  
pp. 269-272 ◽  
Author(s):  
HEINER HÜCKSTÄDT ◽  
HEINER HOMBORG
Keyword(s):  
Crystal Structure ◽  
Monoclinic Space Group ◽  
Trans Position ◽  
Synthesis And Crystal Structure ◽  
Space Group ◽  
Cell Parameters ◽  
Cl Atom

Phthalocyaninato(2–)iridate(I) is oxidized by air in acetone to form acetonato(C)chlorophthalocyaninato(2–)iridate(III) in the presence of chloride. The anion is isolated as its 2,4,6-triphenylpyrylium salt, ( TPPy )[ Ir ( aC )( Cl ) Pc 2−]. Its monohydrate crystallizes in the monoclinic space group P1n1 (#7). The cell parameters are a = 12.452(3) Å, b = 12.339(3) Å, c = 15.352(4) Å, β = 100.75(2) °, Z = 2. Hexa-coordinated Ir is located slightly out of the centre (ct) of the Pc core (d( Ir-ct ) = 0.02 Å) and directed towards the acetonato C atom. It coordinates four isoindole N atoms ( N iso ) together with a Cl atom and a C-bonded acetonate in a mutual trans position. The average Ir – N iso distance is 1.966 Å;, the Ir – Cl distance is 2.501(5) Å; and the Ir –C distance is 2.11(2) Å.

Synthesis and Crystal Structure of (1E,2E)-1,2-Di (-3-Nitrobenzylidene) Hydrazine under Micromave Irradiation

2013 ◽  
Vol 787 ◽  
pp. 205-207
Author(s):  
Hong Yan Zhou
Keyword(s):  
Crystal Structure ◽  
Microwave Irradiation ◽  
Monoclinic Space Group ◽  
Stacking Interactions ◽  
X Ray Diffraction ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
H Nmr ◽  
The Stability ◽  
High Yields

A compound of (1E,2E)-1,2-di (-3-nitrobenzylidene) hydrazine was synthesized under microwave irradiation (500 w), giving high yields of products (93%). Its structure was determined IR, 1H NMR, MS, elemental analysis and X-ray diffraction. The crystal of the compound is Monoclinic, space group P2(1)/n with a = 6.9611(18), b = 7.823(2), c = 12.999(3) Å, α = 90, β = 105.215(4), γ = 90o, V= 683.1(3) Å3, Z=4, Dc=1.450g/cm3,μ=0.110 mm-1, F(000)=308, R=0.0401 and wR = 0.1131 for 1273 observed reflection with I>2σ (I). π-π stacking interactions contribute to the stability of the structure.

scholarly journals Synthesis and crystal structure of N,N′-bis(4-chlorophenyl)thiourea N,N-dimethylformamide

2021 ◽  
Vol 19 (1) ◽  
pp. 511-517
Author(s):  
Ayodele T. Odularu ◽  
Peter A. Ajibade ◽  
Opeoluwa O. Oyedeji ◽  
Johannes Z. Mbese ◽  
Horst Puschmann
Keyword(s):  
Crystal Structure ◽  
Single Crystals ◽  
Mild Condition ◽  
Monoclinic Space Group ◽  
Slow Evaporation ◽  
Synthesis And Crystal Structure ◽  
Space Group ◽  
Cell Parameters

Abstract This study is about the synthesis of N,N′-bis(4-chlorophenyl)thiourea N,N-dimethylformamide (C16H17Cl2N3OS) compound. Single crystals of the compound were obtained by slow evaporation of N,N′-bis(4-chlorophenyl)thiourea (C13H10Cl2N2S) in N,N-dimethylformamide (C3H7NO; DMF) through recrystallization under mild condition. Important classical N–H⋯O links the two molecules together. Results revealed that C16H17Cl2N3OS crystallized in the monoclinic space group P21/c with the respective cell parameters of a = 92,360 (4) Å, b = 7.2232 (3) Å, 25.2555 (11) Å, β = 91.376 (3), α = γ = 90°, V = 1684.40 (12) Å3, T = 119.94 (13) K and Z = 4 and Z′ = 1.

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