Synthesis and X-ray crystal structure of derivatives from the N,N-bis(1H-pyrazolyl-1-methyl)aniline(dichloro)Zn(II) complex: Substituent effects on the phenyl ring versus the pyrazole ring

Polyhedron ◽  
2012 ◽  
Vol 42 (1) ◽  
pp. 135-141 ◽  
Author(s):  
Eunhee Kim ◽  
Hyun Yul Woo ◽  
Sunghoon Kim ◽  
Hajin Lee ◽  
Dongil Kim ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Phenyl Ring ◽  
Substituent Effects ◽  
Pyrazole Ring ◽  
X Ray

Methyl 5-phenyl-1H-pyrazole-3-carboxylate

2007 ◽  
Vol 63 (11) ◽  
pp. o4474-o4474 ◽  
Author(s):  
Guanghua Zhou ◽  
Yue An ◽  
Jing Han ◽  
Maofa Ge ◽  
Yongheng Xing
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Carboxylic Acid ◽  
Title Compound ◽  
Phenyl Ring ◽  
Pyrazole Ring ◽  
Compound C ◽  
Centroid Distance ◽  
Different Types ◽  
Neighboring Molecule

The title compound, C11H10N2O2, was prepared by the esterfication of 5-phenyl-1H-pyrazole-3-carboxylic acid with methanol. The phenyl ring is rotated out of the pyrazole plane, forming a dihedral angle of 6.4 (1)°. The crystal structure is stabilized by intermolecular aromatic π–π interactions [with a centroid–centroid distance of 3.862 (3) Å between the pyrazole ring and the benzene ring of a neighboring molecule], and by three different types of hydrogen bond (N—H...N, N—H...O and C—H...O).

Structure of 5,5-dimethyl-2-phenylimino-Δ3-1,3,4-thiadiazoline from oxidative cyclization of a thiosemicarbazone

1987 ◽  
Vol 65 (6) ◽  
pp. 1154-1157 ◽  
Author(s):  
R. Faggiani ◽  
M. Kaminski ◽  
C. J. L. Lock ◽  
J. Warkentin
Keyword(s):  
Crystal Structure ◽  
Hydrogen Atom ◽  
Phenyl Ring ◽  
Direct Methods ◽  
Oxidative Cyclization ◽  
Repulsive Interaction ◽  
Sulphur Atom ◽  
Normal Range ◽  
X Ray ◽  
Bond Lengths

The X-ray crystal structure of 5,5-dimethyl-2-phenylimino-Δ3-1,3,4-thiadiazoline, C10H11N3S, has been determined. The compound is monoclinic, P21/c (No. 14), with a = 13.200(5), b = 6.340(4), and c = 13.823(4) Å, β = 113.50(4)°, and Z = 4. The structure was determined by direct methods and refined to R = 0.061, Rw = 0.067 for 1277 unique reflections. The molecule has the Z configuration. The thiadiazoline ring is planar. C—N and N=N bond lengths are within the normal range. The C—S bond lengths are similar to those we have observed previously in thiazolidines. Angles differ markedly from an expected average 108°. The small C—S—C angle (90.6(2)°) is accompanied by larger C—N=N angles (114.9(3), 117.8(3)°). The phenyl ring is not coplanar with the thiadiazoline ring (dihedral angle 38.6(4)°) because of repulsive interaction of the phenyl o-hydrogen atom with the sulphur atom.

scholarly journals Synthesis and Crystal Structure of C1-Symmetric 3,3′-Bi(1,1′-dinaphthyl-camphopyrazole)

2016 ◽  
Vol 2016 ◽  
pp. 1-5
Author(s):  
Jannis Barrera ◽  
Victoria A. Smolenski ◽  
Jerry P. Jasinski ◽  
Jesús Pastrán
Keyword(s):  
Crystal Structure ◽  
Crystal Packing ◽  
Pyrazole Ring ◽  
Stacking Interactions ◽  
Naphthalene Ring ◽  
X Ray Diffraction ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Group Form ◽  
C Nmr

The compound 3,3′-bi(1,1′-dinaphthyl-camphopyrazole) 1, C42H42O4, was obtained in good yield and structurally characterized by 1H and 13C NMR spectroscopy, elemental analysis, and X-ray diffraction. It consists of a 3,3′-bipyrazole group with each pyrazole ring containing a fused camphor group and a naphthalene ring bonded to the adjacent nitrogen atom in the ring. Both of the trimethyl, 5-membered rings of the fused camphor group form an envelope with the apex carbon atom as the flap in each case. In the crystal, weak π–π stacking interactions are observed between nearby 6-carbon rings of the two naphthalene rings linking the molecules into extended chains. Weak π–ring intermolecular interactions are also observed between naphthalene atoms and pyrazole rings from each of the groups helping to stabilize the crystal packing. No classical hydrogen interactions are formed.

The Crystal Structure of Acifluorfen {5-[2-Chloro-4-(trifluoromethyl)-phenoxy]-2-nitrobenzoic Acid}

1987 ◽  
Vol 40 (6) ◽  
pp. 1131 ◽  
Author(s):  
CHL Kennard ◽  
G Smith ◽  
T Hari
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Phenyl Ring ◽  
Acid Group ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Carboxylic Acid Group ◽  
X Ray ◽  
Nitrobenzoic Acid ◽  
Cell Dimensions

The crystal structure of the herbicide acifluorfen (5-[(2-chloro-4-trifluoromethyl)]phenoxy-2- nitrobenzoic acid] has been determined by X-ray diffraction and refined to a residual of 0.051for 1124 observed reflections. Crystals are monoclinic, space group C2/c with cell dimensions a 26.848(7), b 8 .O29(2), c 19 .Ol4(6) �, ,R l34.72(2)� and Z 8. The molecules form centrosymmetric hydrogen-bonded cyclic dimers [O---0, 2.637(7) �] with the carboxylic acid group and the phenoxy group synclinally related to the first phenyl ring while the nitro substituent isessentially coplanar with the ring.

scholarly journals The crystal structure of 3-chloro-2-(4-methylphenyl)-2H-pyrazolo[3,4-b]quinoline

2015 ◽  
Vol 71 (5) ◽  
pp. 567-570 ◽  
Author(s):  
Haliwana B. V. Sowmya ◽  
Tholappanavara H. Suresha Kumara ◽  
Jerry P. Jasinski ◽  
Sean P. Millikan ◽  
Hemmige S. Yathirajan ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Phenyl Ring ◽  
Pyrazole Ring ◽  
Stacking Interactions ◽  
Π Stacking ◽  
Ring Centroid

In the molecule of 3-chloro-2-(4-methylphenyl)-2H-pyrazolo[3,4-b]quinoline, C17H12ClN3, (I), the dihedral angle between the planes of the pyrazole ring and the methylated phenyl ring is 54.25 (9)°. The bond distances in the fused tricyclic system provide evidence for 10-π delocalization in the pyrazolopyridine portion of the molecule, with diene character in the fused carbocyclic ring. In the crystal, molecules of (I) are linked by two independent C—H...N hydrogen bonds, forming sheets containing centrosymmetricR22(16) andR64(28) rings, and these sheets are all linked together by π–π stacking interactions with a ring-centroid separation of 3.5891 (9) Å.

Structural studies of some 1-polymethyleneimino-2,4-dinitrobenzenesand related compounds; crystal structure of 1-(cis-2′,6′-dimethylpiperidin-1′-yl)-2,4-dinitrobenzene

2000 ◽  
Vol 53 (8) ◽  
pp. 715 ◽  
Author(s):  
Maureen F. Mackay ◽  
Douglas J. Gale ◽  
John F. K. Wilshire
Keyword(s):  
Crystal Structure ◽  
Phenyl Ring ◽  
Ring Opening ◽  
Boat Conformation ◽  
Structural Studies ◽  
X Ray ◽  
X Ray Crystallography ◽  
The Mean ◽  
Related Compounds ◽  
Solid State Conformation

The ultraviolet and 1H n.m.r. spectra of some 1-polymethyleneimino-2,4-dinitrobenzenes and related compounds are discussed. The effect of trifluoroacetic acid on these spectra was also investigated; with 1-azetidinyl-2,4-dinitrobenzene, acid-catalysed ring opening was observed. The solid-state conformation of 1-(cis-2′,6′-dimethylpiperidin-1′-yl)-2,4-dinitrobenzene has been defined by single-crystal X-ray crystallography. Triclinic crystals belong to the space group P–1 with a 8.165(1), b 7.865(1), c 11.148(1) Å, α 95.23(1), β 106.00(1), γ 92.63(1)˚ and Z 2. The structure was refined to a final R of 0.048 for the 2222 observed data. In the crystal, the phenyl ring adopts a slight boat conformation, while the amino and o-nitro groups are significantly twisted from the mean plane of the ring.

Substituent effects in solution speciation of the mononuclear and dinuclear trimethylplatinum(iv) iodide complexes of pyridines

2015 ◽  
Vol 39 (5) ◽  
pp. 3536-3542 ◽  
Author(s):  
Biswa Nath Ghosh ◽  
Dieter Lentz ◽  
Sabine Schlecht
Keyword(s):  
Crystal Structure ◽  
Nmr Spectroscopy ◽  
Structure Analysis ◽  
Substituent Effects ◽  
Crystal Structure Analysis ◽  
X Ray ◽  
H Nmr ◽  
Pyridine Ligands ◽  
Solution Speciation

A series of mononuclear and dinuclear trimethylplatinum(iv) iodide complexes of pyridine ligands have been synthesized and characterized using 1H-NMR spectroscopy and X-ray crystal structure analysis.

scholarly journals Substituent Effects in 3,3’ Bipyrazole Derivatives. X-ray Crystal Structures, Molecular Properties and DFT Analysis

2021 ◽  
Vol 68 (3) ◽  
pp. 718-727
Author(s):  
Ibrahim Bouabdallah ◽  
Tarik Harit ◽  
Mahmoud Rahal ◽  
Fouad Malek ◽  
Monique Tillard ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Solid State ◽  
Dft Calculations ◽  
Single Crystal ◽  
Crystal Structures ◽  
Density Functional ◽  
Substituent Effects ◽  
Functional Theory ◽  
X Ray

The single crystal X-ray structure of new 1,1’-bis(2-nitrophenyl)-5,5’-diisopropyl-3,3’-bipyrazole, 1, is triclinic P I–, a = 7.7113(8), b = 12.3926(14), c = 12.9886(12) Å, α = 92.008(8), β = 102.251(8), γ = 99.655(9)°. The structural arrangement is compared to that of 5,5’-diisopropyl-3,3’-bipyrazole, 5, whose single crystal structure is found tetragonal I41/a, a = b = 11.684(1), c = 19.158(1) Å. The comparison is also extended to the structures previously determined for 1,1’-bis(2-nitrophenyl)-5,5’-propyl-3,3’-bipyrazole, 2, 1,1’-bis(4-nitrophenyl)-5,5’-diisopropyl-3,3’-bipyrazole, 3, and 1,1’-bis(benzyl)-5,5’-diisopropyl-3,3’-bipyrazole, 4. Density Functional Theory (DFT) calculations are used to investigate the molecular geometries and to determine the global reactivity parameters. The geometry of isolated molecules and the molecular arrangements in the solid state are analyzed according to the nature of the groups connected to the bipyrazole core.

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