The crystal and molecular structure of tris(1-aza-2-cyclononanone-O)-trichlorochromium(III) complex

1982 ◽  
Vol 47 (9) ◽  
pp. 2403-2414 ◽  
Author(s):  
Jindřich Hašek ◽  
Karel Huml ◽  
Jiří Ječný ◽  
Rudolf Puffr
Keyword(s):  
Molecular Structure ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Amide Group ◽  
Structure Parameters ◽  
Unit Cell Parameters ◽  
Monoclinic System ◽  
Cell Parameters ◽  
Monodentate Ligands ◽  
The Relationship

The title compound crystallizes in the monoclinic system, has the P21/c space group, and the unit cell parameters are a = 1 484.4(8), b = 1 522.8(8), c = 1 854.0(8) pm, β = 96.36(4)°, Z = 4. The structure consists of molecules of an electroneutral complex interconnected only through the van der Waals forces. Solvent is nonstoichiometrically incorporated in the crystals. Octanolactam monodentate ligands are coordinated through oxygen atoms to Cr(III) and have the cis-conformation of the amide group. The relationship between structure parameters of the amide group, their change caused by coordination and the reactivity of the amide group to nucleophilic substitution are discussed using the example of octanolactam polymerization.

Crystal and molecular structure of fenspiride, C15H20N2O2

2020 ◽  
Vol 35 (2) ◽  
pp. 144-146
Author(s):  
Silvina Pagola
Keyword(s):  
Molecular Structure ◽  
General Position ◽  
Crystal And Molecular Structure ◽  
Unit Cell ◽  
Unit Cell Parameters ◽  
Monoclinic System ◽  
Inflammatory Drug ◽  
Space Group ◽  
Cell Parameters ◽  
Independent Molecules

The crystal and molecular structure of fenspiride, a bronchodilator and anti-inflammatory drug, are reported. Fenspiride crystallizes in the monoclinic system, with two crystallographically independent molecules in the general position of the space group P21/n (No. 14) and Z = 8. Rietveld refined unit cell parameters are a = 11.52013(8) Å, b = 5.614091(31) Å, c = 44.1567(4) Å, α = 90°, β = 93.0885(6)°, γ = 90°, and V = 2851.69(4) Å3.

The Crystal and Molecular-Structure of 4,7,13-Trioxa-1,10-diazacyclopentadecanepotassium(I) Thiocyanate

1988 ◽  
Vol 41 (9) ◽  
pp. 1363 ◽  
Author(s):  
A Abouhamdan ◽  
SF Lincoln ◽  
MR Snow ◽  
ERT Tiekink
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Direct Methods ◽  
Monoclinic Space Group ◽  
Compound K ◽  
Unit Cell Parameters ◽  
Full Matrix ◽  
Cell Parameters

The crystal structure of the title compound [K(-NHCH2CH2OCH2CH2OCH2CH2NHCH2CH2OCH2CH2-)(NCS)] has been determined. Potassium(I) is 1.41 Ǻ above the plane of the three oxygens of the 4,7,13-trioxa-1,10-diazacyclopentadecane ligand, and is seven-coordinated. Potassium(I) is 2.871(7), 2.798(7) and 2.772(7)Ǻ from the three oxygens, and 2.905(8) and 2.945(8)Ǻ from the two nitrogens of 4,7,13-trioxa-1,10-diazacyclopentadecane, 2.861(7)Ǻ from an oxygen of a second such ligand, and 2.809(8)Ǻ from the thiocyanate nitrogen. Crystals are monoclinic, space group P21/n with unit cell parameters a 8.015(4), b 14.755(4), c 13.744(4)Ǻ, β 95.37(3)°, and Z 4. The structure was solved by direct methods and refined by a full-matrix least-squares procedure to final R 0.089, Rw 0.099 for 981 reflections with I ≥ 2.5σ(I).

The crystal and molecular structure of a 1:1 complex of 5-bromouridine and dimethylsulphoxide

1968 ◽  
Vol 302 (1469) ◽  
pp. 225-236 ◽  
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bonds ◽  
Oxygen Atom ◽  
Diffraction Data ◽  
Crystal And Molecular Structure ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Anisotropic Temperature

A complex consisting of one molecule of 5-bromouridine ( BUR ) and one molecule of di­methylsulphoxide ( DMSO ) has been prepared in the form of monoclinic crystals. The unit cell parameters are as follows, a = 13⋅65 ± 0⋅01, b = 4.820 ± 0⋅005, c = 12⋅09 ± 0⋅01 Å, β = 91⋅8 ± 0.1°, space group P 2 1 . X-ray diffraction data ( ⋋ = 1⋅5418 Å) for 1389 independent reflexions were collected and the structure was determined from Patterson syntheses which gave the coordinates of the bromine and sulphur atoms. Fourier syntheses followed by least-squares refinement (including anisotropic temperature parameters) reduced the agreement index R to 0⋅067. The bond lengths and angles for each molecule are given, and it is shown that hydrogen bonds are formed between the oxygen atom of the DMSO molecule and the 03' and 05' of the BUR molecules. A comparison is made between the conformation of the BUR molecule in this complex and that of the same molecule in two other structures.

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.

The crystal structure of C.I. Pigment Red 2, 1′-(2,5-dichlorophenyl)azo-2′hydroxy-3′-phenylamidonaphthalene

1977 ◽  
Vol 146 (4-6) ◽  
Author(s):  
A. Whitaker
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Crystal And Molecular Structure ◽  
X Ray Diffraction ◽  
Hydrogen Atoms ◽  
Monoclinic System ◽  
X Ray ◽  
Cell Parameters ◽  
Intramolecular Hydrogen

AbstractThe crystal and molecular structure of C.I. Pigment Red 2, l′-(2,5-dichlorophenyl)azo-2′-hydroxy-3′-phenylamidonaphthalene has been determined by x-ray diffraction techniques. It crystallizes in the monoclinic system with cell parametersThe hydrogen atoms have been found and included but not refined. The final residual is 15.3%. The molecule is probably in the form of the hydrazone tautomer. The intramolecular hydrogen bonds keep most of the molecule approximately planar while it appears that the remainder is held in the same plane due to steric hinderence between the molecules. The molecules are packed in columns with alternate molecules antiparallel and are linked by van der Waals forces.

The crystal and molecular structure of the bis(thiocyanato)-bis(4-methylpyridine)copper(II) complex at 180 K

1990 ◽  
Vol 55 (5) ◽  
pp. 1184-1192 ◽  
Author(s):  
Mária Kabešová ◽  
Zlatica Kožíšková ◽  
Michal Dunaj-Jurčo
Keyword(s):  
Molecular Structure ◽  
Coordination Polyhedron ◽  
Crystal And Molecular Structure ◽  
Central Atom ◽  
Elementary Cell ◽  
Heterocyclic Ligands ◽  
Monoclinic System ◽  
Coordination Polyhedra ◽  
Cell Parameters ◽  
Thermal Stability Of

At 180 K, [Cu(4-Mepy)2(NCS)2] crystallizes in the monoclinic system, space group P21, Z = 6, with the elementary cell parameters a = 0.963(1), b = 2.653(2), c = 0.984(2) nm, β = 106.40(0.07)°. The central atom possesses the tetragonal bipyramidal coordination; the heterocyclic ligands are bonded in the equatorial plane of the coordination polyhedron in the trans positions, the thiocyanate ligands are bridge ones and are coordinated in both the equatorial and axial positions of the coordination polyhedron. The crystal structure involves three symmetrically independent coordination polyhedra differing in the degree of axial distortion. The thermal stability of the thiocyanate ligands in the complex is related with the steric arrangement of the thiocyanatocopper(II) chains.

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.

The crystal and molecular structure of 3-N-pyridylsydnone

1985 ◽  
Vol 50 (8) ◽  
pp. 1764-1773 ◽  
Author(s):  
Jindřich Hašek ◽  
Paul T. Beurskens ◽  
Jiří Obrda ◽  
Stanislav Nešpůrek ◽  
Hendrik Schenk ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Pyridyl Ring ◽  
Independent Molecule ◽  
Photochromic Properties ◽  
Monoclinic System ◽  
Calculated Density ◽  
Space Group ◽  
Independent Molecules

The title compound studied for its photochromic properties crystallizes in the monoclinic system, the space group P2/c, a = 734.3(6), b = 933.3(8), c = 2 334(2) pm, β = 117.71(5)°, V = 1.416(2) nm3, Z = 8, measured and calculated density Dm = 1.51, Dx = 1.53 Mg m-3, λ(CuKα) = 154.178 pm, μ = 1.0 mm-1, F(000) = 672, Mr= 163.14, T = 296 K. Final R = 0.084 for 1 511 significant (I > 1.96σI) reflections. The molecules are roughly parallel with the (100) plane and are stacked so that the sydnone ring of the first independent molecule partly overlaps the pyridyl ring of the second independent molecule. This results in the infinite column of partly overlaping pyridyl and sydnone rings in distances 344(4) and 335(4) pm, parallel with the a axis. Symmetrically independent molecules simulate pseudo 21 axis.

Contributions to the Chemistry of Boron, LXXV The Crystal and Molecular Structure of a Tetraazadiborine: 3,6-Bis(dimethylamino)-1,2,4,5-tetramethyl-1,2,4,5,3,6-tetraazadiborine

1976 ◽  
Vol 31 (3) ◽  
pp. 289-293 ◽  
Author(s):  
J. C. Huffman ◽  
H. Fusstetter ◽  
H. Nöth
Keyword(s):  
Molecular Structure ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Direct Methods ◽  
Membered Ring ◽  
Unit Cell ◽  
Hydrogen Atoms ◽  
Monoclinic System ◽  
Full Matrix ◽  
Bond Lengths

The title compound crystallizes in the monoclinic system with dimensions of the unit cell a = 14.09(2), b = 8.60(1), c = 11.34(1) Å and β = 101.7°. The space group was determined to be A 2/a with four molecules in the unit cell. The structure was solved by direct methods, and all hydrogen atoms were located. Full matrix refinement led to R = 0.059. The B2N4 six membered ring is nonplanar as expected for an 8π electron heterocycle. The molecule possesses C2 symmetry but the ring itself is near the D2 symmetry as derived from earlier CNDO/S-calculations. The BN bond lengths are 1.43 A, the NN distances 1.43 Å and the average CN distances 1.44 A. The boron atoms and four of the six nitrogen atoms are trigonal-planarly coordinated while the remaining two N-atoms (N1,N2) deviate little, but significantly, from sp2 hybridisation. The structure of the molecule can be interpreted as the best compromise between ΒΝ-π-bonding, nonbonding repulsion between adjacent CH3 groups, and the interaction between neighbouring ‘free pairs of electrons’ of the ring N-N-units.

Synthesis and X-ray diffraction data of 7-methyl-cis-2-(1’-naphthyl)-2,3,4,5-tetrahydro-1H-benzo[b]azepin-4-ol

2011 ◽  
Vol 26 (S1) ◽  
pp. S55-S57
Author(s):  
M. A. Macías ◽  
J. A. Henao ◽  
Carlos Mario Sanabria ◽  
Alirio Palma
Keyword(s):  
Diffraction Pattern ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Title Compound ◽  
Chemical Formula ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Monoclinic System ◽  
X Ray ◽  
Cell Parameters

The 7-methyl-cis-2-(1’-naphthyl)-2,3,4,5-tetrahydro-1H-benzo[b]azepin-4-ol (chemical formula C21H21NO) was prepared via the reductive cleavage of the bridged N-O bond of the corresponding 7-methyl-2-exo-(1′-naphthyl)-1,4-epoxytetrahydro-1-benzazepine. The X-ray powder diffraction pattern for the new compound was analyzed and found that the title compound crystallizes in a monoclinic system with space group P2/c (No. 13) and refined unit-cell parameters a = 11.012(2), b = 18.613(5), c = 7.316(4) Å, β = 102.88(3) ° and V = 1461.8(7) Å3.

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