scholarly journals A comparative study of the crystal structures of 2-(4-(2-(4-(3-chlorophenyl)pipera -zinyl)ethyl) benzyl)isoindoline-1,3-dione by synchrotron radiation X-ray powder diffraction and single-crystal X-ray diffraction

2019 ◽  
Vol 17 (1) ◽  
pp. 1116-1123
Author(s):  
Jin-Hui Zhou ◽  
Mao-Jian Shi ◽  
Lin Ding ◽  
Guo-Qiang ShangGuan ◽  
Jun Xu
Keyword(s):  
Synchrotron Radiation ◽  
Single Crystal ◽  
Cell Volume ◽  
Crystal Structures ◽  
Powder Diffraction ◽  
Title Compound ◽  
Unit Cell Volume ◽  
Crystal Data ◽  
X Ray Diffraction ◽  
X Ray

AbstractThe crystal structures of the title compound, C27H26ClN3O2, were established by single-crystal X-ray diffraction and synchrotron radiation X-ray powder diffraction. The simulated annealing approach and rigid-body Rietveld refinement were applied to the structure solution from powder data. Direct methods and full-matrix least-squares techniques were used to solve and refine the crystal structure from single-crystal data. The title compound crystallized in space group P $\bar{1}$ with lattice parameters a=17.396(7) Å, b= 10.010(4) Å, c=6.833(3) Å, α=77.345(12) °, β= 93.534(6) °, γ=97.210(9) °, unit-cell volume V= 1151.0(2) Å3, Z=2 from powder data, and in space group P $\bar{1}$with lattice parameters α=82.485(2) °, β= 86.5110(10) °, γ=77.518(2) °, a=6.8159(6) Å, b= 10.0003(9) Å, c=17.4140(15) Å, unit-cell volume V =1148.3(2) Å3, Z=2 from single-crystal data. No detectable impurities were observed.

scholarly journals Synthesis, Characterization and Biological Studies of Ether–Based Ferrocenyl Amides and their Organic Analogues

Crystals ◽  
2020 ◽  
Vol 10 (6) ◽  
pp. 480
Author(s):  
Sana Waseem Abbasi ◽  
Naveed Zafar Ali ◽  
Martin Etter ◽  
Muhammad Shabbir ◽  
Zareen Akhter ◽  
...  
Keyword(s):  
Single Crystal ◽  
Cell Volume ◽  
Crystal Structures ◽  
Unit Cell Volume ◽  
Unit Cell ◽  
Spectral Studies ◽  
Scavenging Activity ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray

Ferrocenyl amides (FB1-FB13) and their organic analogues (BZ1-BZ13) were prepared by a low-temperature condensation method. Ferrocenyl amides were synthesised using 4-ferrocenylbenzoyl chloride and ether-based amines and diamines. Benzoyl chloride was used to synthesise organic analogues by reacting with various amines. The synthesised compounds were characterised by elemental, spectroscopic (FT-IR and NMR) and single crystal X-ray diffraction methods. Crystal structures of the representative organic analogues (BZ2 and BZ6) were solved by single crystal X-ray diffraction. BZ2 crystallises in the triclinic space group P 1 ¯ with a unit cell volume of V = 1056.6(3) Å3 and with two formula units per unit cell. Whereas BZ6 assembles in the orthorhombic space group Pbca with four formula units per unit cell and a unit cell volume of V = 1354.7(2) Å3. Spectral studies confirmed the presence of amide linkages in the synthesised compound with a strong N—H·····O=C hydrogen bonding network established between amide groups of neighbouring molecular scaffolds further stabilising the molecular stacking in accordance with the archetypal crystal structures. The bioactive nature of each compound was assessed by DPPH (2,2-diphenyl-1-picrylhydrazyl) free radical scavenging activity, hydrogen peroxide scavenging activity and total antioxidant activity. Antidiabetic, anticholinesterase enzyme inhibition tests, as well as antibacterial activities, were performed showing significant biological activity for ferrocenyl amides as compared to their organic analogues.

Lewis-Base Adducts of Group 1B Metal(I) Compounds. XXI The Crystal and Molecular Structures of the Unsolvated Forms of Dibromotris(triphenylphosphine)dicopper(I) and 'step' Tetrabromotetrakis(triphenyl-phosphine)tetracopper(I)

1985 ◽  
Vol 38 (8) ◽  
pp. 1243 ◽  
Author(s):  
JC Dyason ◽  
LM Engelhardt ◽  
C Pakawatchai ◽  
PC Healy ◽  
AH White
Keyword(s):  
Single Crystal ◽  
Crystal Structures ◽  
Molecular Structures ◽  
Lewis Base ◽  
Crystal Data ◽  
X Ray Diffraction ◽  
Triphenyl Phosphine ◽  
X Ray ◽  
Crystal And Molecular Structures

The crystal structures of the title compounds have been determined by single-crystal X-ray diffraction methods at 295 K. Crystal data for (PPh3)2CuBr2Cu(PPh3) (1) show that the crystals are iso-morphous with the previously studied chloro analogue, being monoclinic, P21/c, a 19.390(8), b 9.912(5), c 26.979(9) Ǻ, β 112,33(3)°; R 0.043 for No 3444. Cu( trigonal )- P;Br respectively are 2.191(3); 2.409(2), 2.364(2) Ǻ. Cu(tetrahedral)- P;Br respectively are 2.241(3), 2.249(3); 2.550(2), 2.571(2) Ǻ. Crystals of 'step' [PPh3CuBr]4 (2) are isomorphous with the solvated bromo and unsolvated iodo analogues, being monoclinic, C2/c, a 25.687(10), b 16.084(7), c 17.815(9) Ǻ, β 110.92(3)°; R 0.072 for No 3055. Cu( trigonal )- P;Br respectively are 2.206(5); 2.371(3), 2.427(2) Ǻ. Cu(tetrahedral)- P;Br are 2.207(4); 2.446(2), 2.676(3), 2.515(3) Ǻ.

X-ray powder diffraction data for estra-4,9-diene-3,17-dione, C18H22O2

2020 ◽  
Vol 35 (4) ◽  
pp. 282-285
Author(s):  
Zhicheng Zha ◽  
Ting Tang ◽  
Xiaoyan Bian ◽  
Qing Wang
Keyword(s):  
Single Crystal ◽  
Cell Volume ◽  
Powder Diffraction ◽  
Structure Data ◽  
Diffraction Data ◽  
Unit Cell Volume ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
Space Group ◽  
X Ray

X-ray powder diffraction data for estra-4,9-diene-3,17-dione, C18H22O2, are reported [a = 9.236(7) Å, b = 10.294(4) Å, c = 15.471(1) Å, unit cell volume V = 1471.11 Å3, Z = 4, and space group P212121]. All measured lines were indexed and are consistent with the P212121 space group. No detectable impurities were observed. The single-crystallographic data of the compound are also reported [a = 9.2392(7) Å, b = 10.2793(5) Å, c = 15.4822(7) Å, unit cell volume V = 1470.37(15) Å3, Z = 4, and space group P212121]. Both single-crystal and powder diffraction methods can get the similar structure data.

Mn-rich graftonite, ferrisicklerite, staněkite and Mn-rich vivianite in a granitic pegmatite at Soè Valley, central Alps, Italy

2007 ◽  
Vol 71 (5) ◽  
pp. 579-585 ◽  
Author(s):  
A. Guastoni ◽  
F. Nestola ◽  
G. Mazzoleni ◽  
P. Vignola
Keyword(s):  
Single Crystal ◽  
Cell Volume ◽  
Unit Cell Volume ◽  
Unit Cell ◽  
Hydrothermal Fluids ◽  
Granitic Pegmatite ◽  
Single Crystal Xrd ◽  
Central Alps ◽  
X Ray Diffraction ◽  
X Ray

AbstractMn-rich graftonite, (Ca,Mn2+)(Fe2+,Mn2+)2(PO4)2, ferrisicklerite, Li1–x(Fe3+,Mn2+)PO4, manganoan apatite, (Ca,Mn2+,Fe2+Mg)(PO4)3Cl, staně kite, Fe3+Mn2+O(PO4) and Mn-rich vivianite, (Fe2+)3(PO4)2·8H2O, occurring in a granitic pegmatite at Soè Valley (central Alps, Italy) were characterized by powder and single-crystal X-ray diffraction (XRD) and electron microprobe analyses. Geochemically, the Mn-rich graftonite phases are poorly evolved Fe/Mn-phosphates of rare-earth elements-lithium (REE-Li) granitic pegmatites. The assemblage Mn-rich graftonite + ferrisicklerite + staněkite has rarely beendocumen ted in pegmatites. Inthe Soè Valley pegmatite, ferrisicklerite forms exsolution lamellae with Mn-rich graftonite associated with manganoan apatite and staněkite. Graftonite is associated with Mn-rich vivianite. Powder and single-crystal XRD data indicate that the unit-cell volume of graftonite increases as a function of Mn2+content. Staněkite shows a distinctly smaller unit-cell volume with respect to previously reported staněkites, probably due to reduced Mn2+. Vivianite with significant Mn2+has a unit-cell volume similar to nearly Mn-free vivianite. The formation of Mn-rich graftonite and manganoan apatite is related to destabilization of Mn-rich almandine and biotite during pegmatite formation. Ferrisicklerite forms exsolution lamellae along the 010 cleavage planes of Mn-rich graftonite, whereas staněkite forms by alterationof ferrisicklerite and Mn-rich vivianite due to circulation of late-stage hydrothermal fluids.

On racemic and L-malates: a comparison of their crystal structures

2004 ◽  
Vol 219 (2) ◽  
Author(s):  
Michel Fleck ◽  
Ekkehart Tillmanns ◽  
Ladislav Bohatý ◽  
Peter Held
Keyword(s):  
Single Crystal ◽  
Crystal Structures ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Monoclinic Space Group ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Powder Diffraction File ◽  
Space Group ◽  
X Ray

AbstractThe crystal structures of eight different L-malates have been determined and refined from single-crystal X-ray diffraction data. The compounds are the monoclinic (space groupIn addition, for all the compounds, powder diffraction data were collected, analysed and submitted to the powder diffraction file (PDF).

X-ray powder diffraction data for 2-[((3R)-5-oxo-4-phenyltetrahy drofuran-3-yl)methyl]isoindoline-1,3-dione, C19H15NO4

2016 ◽  
Vol 31 (2) ◽  
pp. 155-158
Author(s):  
Shoujun Zheng ◽  
Kailin Xu ◽  
Qing Wang ◽  
XiaoLin Tang ◽  
Yanmei Huang ◽  
...  
Keyword(s):  
Cell Volume ◽  
Powder Diffraction ◽  
Unit Cell Volume ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Element Analysis ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

2-[((3R)-5-oxo-4-phenyltetrahydrofuran-3-yl)methyl]isoindoline-1,3-dione, C19H15NO4, was synthesized for the first time. Its structure was characterized by element analysis, ultraviolet spectrometry, nuclear magnetic resonance, and single X-ray diffraction (SXRD). X-ray powder diffraction (XRPD) data of title compound were collected and calculated. The result of SXRD shows that its crystal system is orthorhombic, space group is Pbca, and unit-cell parameters are a = 8.861 57(7), b = 14.6666(10), c = 24.4247(19) Å, α =β =γ =90°, unit-cell volume V = 3174.4 Å3, and Z = 8. All XRPD measured lines were indexed and consistent with the Pbca space group [a = 14.639(7), b = 24.378(3), c = 8.918(1) Å, α = β = γ = 90°, unit-cell volume V = 3182.7(9) Å3, Z = 8]. No detectable impurities were observed.

Crystal Data for LnKFe (CN)6·4H20, Ln=La, Ce, Pr, and Nd Compound

1989 ◽  
Vol 4 (2) ◽  
pp. 101-102 ◽  
Author(s):  
D.F. Mullica ◽  
E.L. Sappenfield
Keyword(s):  
Cell Volume ◽  
Diffraction Pattern ◽  
Powder Diffraction ◽  
Ionic Radius ◽  
Unit Cell Volume ◽  
Unit Cell ◽  
Crystal Data ◽  
Space Group ◽  
X Ray

AbstractCrystal data and a representative X-ray powder diffraction pattern are reported for a series of isomorphous compounds, LnKFe(CN)6.4H2O where Ln = La, Ce, Pr and Nd. They crystallize in the hexagonal space group P63/m (176) with Z = 2. A plot of the unit cell volume (V) versus the cube of the Ln ionic radius (r3) yields linearity with a correlation coeficient of 0.9998.

X-ray diffraction data of 4-phenyl-6-(trifluoromethyl)-3,4-dihydroquinolin-2(1H)-one and its synthetic precursor N-[4-(trifluoromethyl)phenyl]cinnamamide

2016 ◽  
Vol 31 (3) ◽  
pp. 233-239
Author(s):  
Jose H. Quintana Mendoza ◽  
J. A. Henao ◽  
Carlos E. Rondón Flórez ◽  
Carlos E. Puerto Galvis ◽  
Vladimir V. Kouznetsov
Keyword(s):  
Cell Volume ◽  
Title Compound ◽  
Unit Cell Volume ◽  
Unit Cell ◽  
Chemical Formula ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Monoclinic System ◽  
X Ray ◽  
Cell Parameters

The title compound, the 4-phenyl-6-(trifluoromethyl)-3,4-dihydroquinolin-2(1H)-one (4) with chemical formula: (C16H12F3NO), was synthesized from N-[4-(trifluoromethyl)phenyl]cinnamamide (3), chemical formula: (C16H12F3NO), through an intramolecular cyclization mediated by triflic acid. Preliminary molecular characterization of both compounds was performed by Fourier transform infrared spectroscopy, gas chromatography mass spectrometry, and nuclear magnetic resonance spectroscopy (1H, 13C); crystallographic characterization was completed by X-ray diffraction of polycrystalline samples. The title compound 4 crystallized in a monoclinic system and unit-cell parameters are reported [a = 16.002 (3), b = 5.170 (1), c = 17.733 (3) Å, β = 111.11 (2)°, unit-cell volume V = 1368.5 (3) Å3, Z = 4] P21/c (No. 14) space group; the title compound 3 crystallized in a monoclinic system and unit-cell parameters are reported [a = 12.902 (2), b = 5.144 (1), c = 20.513 (5) Å, β = 91.67 (2)°, unit-cell volume V = 1360.7 (4) Å3, Z = 4] P21/c (No. 14) space group.

Standard Data for the Identification of Phases By X-Ray Diffraction

1973 ◽  
Vol 17 ◽  
pp. 20-31
Author(s):  
Howard F. McMurdie
Keyword(s):  
Computer Program ◽  
Single Crystal ◽  
Powder Diffraction ◽  
Unit Cell ◽  
National Bureau ◽  
Crystal Data ◽  
X Ray Diffraction ◽  
Powder Diffraction File ◽  
X Ray ◽  
Standard Data

AbstractThe identification of crystalline phases by x-ray diffraction, either by powder or single crystal techniques requires a dependable body of reference data. It is not only necessary to have data on each phase which are accurate and complete, it also is desirable to have data on as wide a range of compounds as possible, and to have the data organized in such a manner as to be readily usable. The outstanding compilations which approach these goals are the Powder Diffraction File and Crystal Data.The Powder Diffraction File, published by the Joint Committee on Powder Diffraction Standards has data covering about 22,500 phases, both organic and inorganic. These data are of various degrees of accuracy as is indicated by symbols. The File is continuously being improved by the addition of evaluated data from the general literature and by data produced by supporting projects, the principal one being the Joint Committee Associateship at the National Bureau of Standards.To be noted in the File with a star, and to be truly considered standard data a powder pattern must be complete in the sense of including all reflections above the minimum “d” spacing covered, both weak lines and those with large “d” spacings. Since the best test of a pattern is its own internal consistency, the reflections must all have hkl's assigned and must show a good agreement between the spacings observed and those calculated from a refined cell, and they must be consistent with the known space group. This agreement can be best obtained by the use of an internal standard and a computer program. The intensities should be measured by a method which minimizes the effect of crystal orientation.The PDF is provided with search procedure manuals arranged on a scheme of the strongest lines to help in locating data matching that from an unknovm. A computer program for rapid searching is available. A recent development is the inclusion of a “reference intensity” to aid in estimating the quantitative analysis of mixtures.Crystal Data is a compilation now in the third edition made at the National Bureau of Standards and published by the Joint Committee on Powder Diffraction Standards. It contains data on the unit cell parameters of over 24,000 phases. These data are arranged by crystal system and axial ratios to simplify identification of phases from unit cell data obtained from Single crystal cameras.Both of these large compilations are also important reference sources for crystallographic information giving structural information and literature references.

scholarly journals Crystal structure of 2-[2-(pyridin-3-yl)diazen-1-yl]aniline

2018 ◽  
Vol 74 (7) ◽  
pp. 1013-1016
Author(s):  
Morten K. Peters ◽  
Christian Näther ◽  
Rainer Herges
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Single Crystal ◽  
Powder Diffraction ◽  
Crystalline Phase ◽  
Title Compound ◽  
Molecular Packing ◽  
Crystal Data ◽  
X Ray ◽  
Compound C

The crystal structure of the title compound, C11H10N4, comprises molecules in a trans conformation for which all the atoms are located in general positions. The six-membered rings are coplanar and this arrangement might be stabilized by intramolecular N—H...N hydrogen bonding. In the crystal, the molecules are linked into helical chains parallel to the b axis via N—H...N hydrogen bonding. The molecular packing shows a herringbone-like pattern along the a axis. Comparison of the X-ray powder diffraction with that calculated from single crystal data proves that a pure crystalline phase was obtained and UV–Vis measurements reveal that only the trans isomer is present.

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