scholarly journals Crystal structure and computational studies of N-((2-ethoxynaphthalen-1-yl)methylene)-4-fluoroaniline

2021 ◽  
Vol 12 (4) ◽  
pp. 454-458
Author(s):  
Sehriman Atalay ◽  
Mustafa Macit ◽  
Hakan Bulbul
Keyword(s):  
Crystal Structure ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Weak Interactions ◽  
Diffraction Method ◽  
X Ray Diffraction ◽  
Intermolecular Hydrogen Bonds ◽  
Triclinic Space Group ◽  
Asymmetric Unit Cell ◽  
Base Compound

The Schiff base compound, N-((2-ethoxynaphthalen-1-yl)methylene)-4-fluoroaniline, has been synthesized and characterized by X-ray diffraction method. The title compound, C19H16FNO, crystallizes in triclinic, space group P-1 (no. 2), a = 10.6343(9) Å, b = 11.4720(10) Å, c = 13.8297(13) Å, α = 102.466(7)°, β = 104.763(7)°, γ = 98.972(7)°, V = 1552.7(2) Å3, Z = 4, T = 293(2) K, μ(MoKα) = 0.086 mm-1, Dcalc = 1.255 g/cm3, 24355 reflections measured (3.16° ≤ 2Θ ≤ 51°), 5779 unique (Rint = 0.0794, Rsigma = 0.0696) which were used in all calculations. The final R1 was 0.0373 (I > 2σ(I)) and wR2 was 0.0763 (all data). The title compound contains two molecules with a similar structure in the asymmetric unit cell. The packing of the crystal structure is determined by weak C–H···F and C-H···N intermolecular hydrogen bonds. The contributions of these weak interactions in the crystal structure were calculated by the Hirshfeld surfaces and examined by the intermolecular interactions within the structure. The existence, nature and percentage contribution of different intermolecular interactions H···H, C···H, N···H, and F···H were determined using Hirshfeld surface analysis and fingerprint plots.

Synthese und Kristallstruktur von Triphenyltelluroniumsulfid / Synthesis and Crystal Structure of Triphenyltelluroniumsulfide

1994 ◽  
Vol 49 (12) ◽  
pp. 1654-1658 ◽  
Author(s):  
Markus Wieber ◽  
Stefan Lang ◽  
Stefan Rohse ◽  
Ralph Habersack ◽  
Christian Burschka
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Title Compound ◽  
Spectroscopic Characterization ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Triclinic Space Group ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Cell Parameters

The synthesis of triphenyltelluroniumsulfide (Ph3TeS)4 is described together with a NMR-spectroscopic characterization. The structure of the title compound was determined by single crystal X-ray diffraction. Crystals of triphenyltelluroniumsulfide are triclinic (space group P1) with the cell parameters a = 1178.0(3) pm. b = 1295.8(6) pm. c = 1298.7(4) pm, α = 77.67(3)°, β = 82.18(2)°, γ = 66.00(2)° (V = 1766(1) × 106 pm3) and Z = 2. The compound appears to form a step-like structure of two [Ph3TeS]2 units and crystallizes with two molecules of CH2Cl2 per unit cell.

scholarly journals Synthesis, Crystal Structure, and Fungicidal Activity of 5-(4-cyclopropyl-5-((3-fluorobenzyl)thio)-4H-1,2,4-triazol-3-yl)-4-methyl-1,2,3-thiadiazole

2013 ◽  
Vol 2013 ◽  
pp. 1-5 ◽  
Author(s):  
Xing-Hai Liu ◽  
Jian-Quan Weng ◽  
Cheng-Xia Tan
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Title Compound ◽  
Fungicidal Activity ◽  
Herbicidal Activity ◽  
X Ray Diffraction ◽  
Triclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
Compound C

A new 1,2,3-thiadiazole compound was synthesized and characterized. The crystal structure of the title compound (C15H14FN5S2, Mr = 347.43) has been determined by single-crystal X-ray diffraction. The crystal is of triclinic, space group P-1 witha=7.0490(14),b=9.0212(18),c=12.799(3) Å,α= 89.97(3)°,β= 82.27(3)°,γ= 73.17(3)°,V= 771.3(3)  Å3, Z = 2, F(000) = 360, Dc = 1.496 g/cm3,μ= 0.036 mm−1, the finalR1= 0.0358, andwR2= 0.0986 for 2204 observed reflections withI>2σ(I). A total of 5697 reflections were collected, of which 2719 were independent (Rint=0.0028). The herbicidal activity of title compound was determined; the results showed that the title compound displayed excellent fungicidal activity.

Crystal Structure and Fluorescence Characterization of Large π-Conjugated Biphenyl Derivative

2013 ◽  
Vol 850-851 ◽  
pp. 49-52
Author(s):  
Yu Feng Li
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Diffraction Method ◽  
Fluorescence Properties ◽  
X Ray Diffraction ◽  
X Ray ◽  
Biphenyl Derivative

biphenyl Derivative was synthesized by Wittig-Homer reaction. Its crystal structure was determined by X-ray diffraction method. The fluorescence properties of the title compound in solvents were investigated.

Crystal Structure and Fluorescence of 4,4'-(o-Benzonitrile) Divinylbenzene

2013 ◽  
Vol 850-851 ◽  
pp. 45-48
Author(s):  
Yu Feng Li
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Diffraction Method ◽  
Fluorescence Properties ◽  
X Ray Diffraction ◽  
X Ray

4,4'-(o-benzonitrile) divinylbenzene compound was synthesized by Wittig-Homer reaction. Its crystal structure was determined by X-ray diffraction method. The fluorescence properties of the title compound in acetone solvents were investigated.

Crystal structure and spectra of the mixed-ligands complex 1-(2-thenoyl)-2-(2,2′-dipyridyl methylene)hydrazino-acetato lead (II)

1994 ◽  
Vol 209 (12) ◽  
Author(s):  
P. C. Christidis ◽  
I. A. Tossidis ◽  
C. A. Hondroudis
Keyword(s):  
Crystal Structure ◽  
Diffraction Data ◽  
Title Compound ◽  
Three Dimensional ◽  
X Ray Diffraction ◽  
Triclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
Mixed Ligands

AbstractThe crystal structure of the title compound has been determined from three-dimensional X-ray diffraction data. The crystals are triclinic, space group

scholarly journals A new pathway of preparation and refined structure of (NH4)2[FeCl5(H2O)]

2013 ◽  
Vol 6 (1) ◽  
pp. 129-132 ◽  
Author(s):  
Darina Lacková ◽  
Iveta Ondrejkovičová ◽  
Marián Koman
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Structural Parameters ◽  
Diffraction Method ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Hydrolysis Of ◽  
Cl Atoms

Abstract The title compound, (NH4)2[FeCl5H2O] has been prepared by reaction between iron(III) chloride and ammonium chloride which was formed by hydrolysis of isonicotinamide or thionicotinamide in ethanol. The characterization was based on elemental analysis and infrared spectra. The crystal structure of the title compound has been refined by single crystal X-ray diffraction method at 293 K. Crystals are orthorhombic, Pnma, with unit cell parameters: a = 13.760(1) A, b = 9.960(1) A, c = 7.060(1) A, Z = 4 and R = 3.5 %. The iron(III) atom in [FeCl5(H2O)]2- ion is approximately octahedrally coordinated by five Cl atoms and one O atom of H2O molecule. This distortion is caused by the extensively hydrogen-bonded lattice. Structural parameters and IR spectra of similar compounds are compared and discussed.

Tetraphenylphosphonium-ikosioctabromooctaantimonat(III), (PPh4)4Sb8Br28 / Tetraphenylphosphonium Ikosioctabromooctaantimonate(III), (PPh4)4Sb8Br28

1996 ◽  
Vol 51 (9) ◽  
pp. 1245-1247 ◽  
Author(s):  
Wolfgang Fachbereich Biologie-Chemie, Univer ◽  
Ulrich Fachbereich Biologie-Chemie, Univer
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Crystal Data ◽  
X Ray Diffraction ◽  
Triclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
Distorted Octahedral Coordination ◽  
Closest Packing ◽  
Distorted Octahedral

The title compound was obtained by the reaction of PPh4Br, Sb2Se3, and bromine in dichloromethane. Its crystal structure was determined by X-ray diffraction. Crystal data: a = 1249.1(2), b = 1307.8(2), c = 2152.3(4) pm, α = 102.93(2), β = 100.83(2), γ = 100.42(2)°, Z = 2, triclinic, space group P1̄. (PPh4)4Sb8Br28 is isotypic with (PPh4)4Sb8I28. The Sb8Br284- ion can be taken as the association product of eight SbBr3 molecules with four Br− ions. Each Sb atom has a distorted octahedral coordination with three shorter (252 to 274 pm) and three longer (300 to 353 pm) Sb-Br bonds. The octahedra share common edges in two parallel rows of four octahedra each. The arrangement of the 28 bromine atoms corresponds to a section of a closest packing of spheres.

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.

2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium nitrate: intriguing crystal structure with high Z′/Z′′ and hydrogen bond numbers and Hirshfeld surface analysis of intermolecular interactions

CrystEngComm ◽  
2021 ◽  
Author(s):  
Nicoleta Caimac ◽  
Elena Melnic ◽  
Diana Chisca ◽  
Marina S. Fonari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Ionic Species ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Space Group

The title compound crystallises in the triclinic centrosymmetric space group P1̄ with an intriguing high number of crystallographically unique binary salt-like adducts (Z′ = 8) and a total number of ionic species (Z′′ = 16) in the asymmetric unit.

The first proof of protonated anion tetrahedra in the tsumcorite-type compounds

2004 ◽  
Vol 68 (5) ◽  
pp. 757-767 ◽  
Author(s):  
T. Mihajlović ◽  
H. Effenberger
Keyword(s):  
Crystal Structure ◽  
Hydrothermal Synthesis ◽  
Single Crystal ◽  
Diffraction Data ◽  
Title Compound ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Hydrogen Atoms ◽  
Synthetic Compounds ◽  
X Ray

AbstractHydrothermal synthesis produced the new compound SrCo2(AsO4)(AsO3OH)(OH)(H2O). The compound belongs to the tsumcorite group (natural and synthetic compounds with the general formula M(1)M(2)2(XO4)2(H2O,OH)2; M(1)1+,2+,3+ = Na, K, Rb, Ag, NH4, Ca, Pb, Bi, Tl; M(2)2+,3+ = Al, Mn3+, Fe3+, Co, Ni, Cu, Zn; and X5+,6+ = P, As, V, S, Se, Mo). It represents (1) the first Sr member, (2) the until now unknown [7]-coordination for the M(1) position, (3) the first proof of (partially) protonated arsenate groups in this group of compounds, and (4) a new structure variant.The crystal structure of the title compound was determined using single-crystal X-ray diffraction data. The compound is monoclinic, space group P21/a, with a = 9.139(2), b = 12.829(3), c = 7.522(2) Å, β = 114.33(3)°, V = 803.6(3) Å3, Z = 4 [wR2 = 0.065 for 3530 unique reflections]. The hydrogen atoms were located experimentally.

Sign in / Sign up

Export Citation Format

Share Document