Synthesis, Crystal Structure and Antitumour Activity of 3-Amino-4-Morpholino-1H-Indazol-1-yl(3-Fluorophenyl)Methanone

2018 ◽  
Vol 42 (11) ◽  
pp. 552-555
Author(s):  
Zhi-hua Tang ◽  
Wei-Jun Fu
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Single Crystal ◽  
Hydrazine Hydrate ◽  
Cell Lines ◽  
Cancer Cell ◽  
Antitumour Activity ◽  
X Ray Diffraction ◽  
X Ray ◽  
Biological Tests

3-Amino-4-morpholino-1H-indazol-1-yl(3-fluorophenyl)methanone was synthesised by condensation of 3-fluorobenzoic acid with 4-morpholino-1H-indazol-3-amine, which was prepared from 2,6-difluorobenzonitrile by amination with morpholine and then cyclisation with hydrazine hydrate. The molecular structure was tested by single crystal X-ray diffraction. Preliminary biological tests showed that the compound possesses distinct inhibition on the proliferation of A549, BGC-823 and HepG-2 cancer cell lines.

scholarly journals X-Ray Single Crystal Structural Analysis of Magnetically Oriented Microcrystals

2014 ◽  
Vol 70 (a1) ◽  
pp. C1138-C1138
Author(s):  
Chiaki Tsuboi ◽  
Kazuki Aburaya ◽  
Shingo Higuchi ◽  
Fumiko Kimura ◽  
Masataka Maeyama ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Single Crystal ◽  
Three Dimensional ◽  
Diffraction Measurement ◽  
X Ray Diffraction ◽  
Data Set ◽  
Uv Curable ◽  
X Ray

We have developed magnetically oriented microcrystal array (MOMA) technique that enables single crystal X-ray diffraction analyses from microcrystalline powder. In this method, microcrystals suspended in a UV-curable monomer matrix are there-dimensionally aligned by special rotating magnetic field, followed by consolidation of the matrix by photopolymerization. From thus achieved MOMAs, we have been succeeded in crystal structure analysis for some substances [1, 2]. Though MOMA method is an effective technique, it has some problems as follows: in a MOMA, the alignment is deteriorated during the consolidation process. In addition, the sample microcrystals cannot be recovered from a MOMA. To overcome these problems, we performed an in-situ X-ray diffraction measurement using a three-dimensional magnetically oriented microcrystal suspension (3D MOMS) of L-alanine. An experimental setting of the in-situ X-ray measurement of MOMS is schematically shown in the figure. L-alanine microcrystal suspension was poured into a glass capillary and placed on the rotating unit equipped with a pair of neodymium magnets. Rotating X-ray chopper with 10°-slits was placed between the collimator and the suspension. By using this chopper, it was possible to expose the X-ray only when the rotating MOMS makes a specific direction with respect to the impinging X-ray. This has the same effect as the omega oscillation in conventional single crystal measurement. A total of 22 XRD images of 10° increments from 0° to 220° were obtained. The data set was processed by using conventional software to obtain three-dimensional molecular structure of L-alanine. The structure is in good agreement with that reported for the single crystal. R1 and wR2 were 6.53 and 17.4 %, respectively. RMSD value between the determined molecular structure and the reported one was 0.0045 Å. From this result, we conclude that this method can be effective and practical to be used widely for crystal structure analyses.

Synthese und Eigenschaften einiger Silylethinylsilane; Molekülstruktur von Tetrakis(trimethylsilylethinyl)silan / Synthesis and Properties of Some Silylethynylsilane; Molecular Structure of Tetrakis(trimethylsilylethynyl)silane

1988 ◽  
Vol 43 (1) ◽  
pp. 49-52 ◽  
Author(s):  
Hubert Schmidbaur ◽  
Jan Ebenhöch
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Single Crystal ◽  
Silicon Atom ◽  
Grignard Reagent ◽  
X Ray Diffraction ◽  
Tetrahedral Geometry ◽  
X Ray ◽  
Nmr Data

Abstract Trimethylsilylethine (1) has been prepared from C2H2, sodium and Me3SiCl in anisole. The product can be converted into a Grignard reagent Me3SiC≡CMgCl using iPrMgCl. This reagent yields the compounds Me3SiC≡CSiH3, (Me3SiC≡C)2SiH2, (Me3SiC≡C)3SiH, and (Me3SiC≡C)4Si (2-5) when treated with equivalent amounts of H3SiBr, H2SiBr2, HSiCl3, or SiCl4. respectively. The new silanes have been characterized by NMR data. The crystal structure of (Me3SiC≡C)4Si has been determined by single crystal X-ray diffraction. It shows the expected tetrahedral geometry at he central silicon atom with four linear SiC≡CSi linkages.

scholarly journals The reaction of 3,5-diphenyl-1,2-dithiolium-4-olate with aniline: the crystal structure of 1-phenylimino-2-phenylamino-3-phenylindene

1987 ◽  
Vol 65 (12) ◽  
pp. 2830-2833 ◽  
Author(s):  
David M. McKinnon ◽  
Peter D. Clark ◽  
Robert O. Martin ◽  
Louis T. J. Delbaere ◽  
J. Wilson Quail
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Direct Methods ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cell Dimensions ◽  
Unit Cell Dimensions

3,5-Diphenyl-1,2-dithiolium-4-olate (1) reacts with aniline to form 1-phenylimino-2-phenylamino-3-phenylindene (3a). Under suitable conditions, 6-phenylbenzo[b]indeno[1,2-e]-1,2-thiazine is also formed. These structures are confirmed by alternative syntheses. The molecular structure of 3a has been determined by single crystal X-ray diffraction. Compound 3a crystallizes in the monoclinic space group C2/c with unit cell dimensions a = 20.777(3) Å, b = 6.130(3) Å, c = 31.327(3) Å, 3 = 99.59(1)°, and Z = 8. The structure was solved by direct methods and refined by least squares to a final R = 0.055. The molecular structure of 3a shows the three phenyl containing substituents to have the planes of their ring systems tilted between 40° and 60° from the plane of the indene system due to steric repulsions.

Study on a Novel Structure of Yttrium Complex, C4H10O10Y

2013 ◽  
Vol 785-786 ◽  
pp. 424-427
Author(s):  
Hai Xing Liu ◽  
Qing Hua Zhang ◽  
Zhang Xue Yu ◽  
Quan Hua Fan ◽  
Ting Ting Huang ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Single Crystal ◽  
Hydrothermal Reaction ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Novel Structure

The Y complex C4H10O10Y has been synthesized from a hydrothermal reaction and the crystal structure has been determined by means of single-crystal X-ray diffraction. The Y atom is coordinated by nine O atoms. The molecular structure stabilized by the O-H…O hydrogen-bonding interactions.

On Attempts to Synthesize Lanthanide Complexes of the Dianionic Fluorenyl-alkoxo Ligand [C13H8-cyclo-C6H10-O]2-. Crystal Structure of (C13H9-cyclo-C6H10-O)LaI2(DME)2

2003 ◽  
Vol 58 (5) ◽  
pp. 389-394 ◽  
Author(s):  
Alexander A. Trifonov ◽  
Mikhail N. Bochkarev ◽  
Herbert Schumann ◽  
Sebastian Dechert
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Ir Spectra ◽  
Single Crystal ◽  
Lanthanide Complexes ◽  
X Ray Diffraction ◽  
X Ray ◽  
H Nmr ◽  
Elemental Analyses ◽  
C Nmr

Racemic trans-2-(9(H)-fluoren-9-yl)cyclohexanol, C13H9-cyclo-C6H10-OH (1), reacts with two equivalents of potassium naphthalenide in THF to give the dipotassium salt [C13H8-cyclo-C6H10-O]- K2(THF) (2). Recrystallization of 2 from pyridine affords the solvent free salt [C13H8-cyclo-C6H10- O]K2 (3). The reactions of LaI3(THF)4 with one equivalent of 2 or of YbI2(THF)2 with equimolar amounts of 2 produce the alkoxolanthanum diiodide (C13H9-cyclo-C6H10-O)LaI2(DME)2 (4) and the ytterbium dialkoxide (C13H9-cyclo-C6H10-O)2Yb(THF)0.5(5), respectively. [(Me3Si)2N]3Y reacts with three equivalents of 1 with elimination of hexamethyldisilazane and formation of the yttrium trialkoxide (C13H9-cyclo-C6H10-O)3Y (6). The compounds 2 to 5 were characterized by elemental analyses, 1H NMR, 13C NMR and IR spectra. The molecular structure of 4 was determined by single crystal X-ray diffraction.

Ligand Substitution Reactions of the Nickel-Sulphur Cluster [Ni3(μ3-S)2(PEt3)6]2+. X-Ray Crystal Structure of [Ni3(μ3-S)2(PEt3)2(S2CNEt2)2]

1991 ◽  
Vol 46 (9) ◽  
pp. 1161-1164 ◽  
Author(s):  
Franco Cecconi ◽  
Carlo A. Ghilardi ◽  
Stefano Midollini ◽  
Annabella Orlandini
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Single Crystal ◽  
Inner Core ◽  
Ligand Substitution ◽  
Diphosphine Ligands ◽  
X Ray Diffraction ◽  
Substitution Reactions ◽  
Space Group ◽  
X Ray

Compounds of the type [Ni3S2(PR3)6]X2 (R = Me, Et; X = BPh4, ClO4) react with dithiocarbamate and diphosphine ligands to yield products [Ni3S2(PEt3)2(S2CNEt2)2] (1), [Ni3S2(PMe3)2(S2CNEt2)2] (2), and [Ni3S2(PMe3)2(dppe)2][BPh4]2 (3). The molecular structure of 1 has been established by single crystal X-ray diffraction. Space group C2/c, a = 25.137(3), b = 9.084(1), c = 18.333(2) Å, β = 123.41(2)°, Ζ = 4, 1128 observed unique reflections, R = 0.041. The inner core of 1 consists of a triangle of nickel atoms capped by two triply bridging sulphur ligands.

scholarly journals 5α,8α-Epidioxysterols from a Formosan Sponge, Axinyssa sp

2013 ◽  
Vol 8 (11) ◽  
pp. 1934578X1300801
Author(s):  
Tzu-Rong Su ◽  
Kai-Ju Liang ◽  
Michael Y. Chiang ◽  
Mei-Chin Lu ◽  
Yu-Jen Wu ◽  
...  
Keyword(s):  
Single Crystal ◽  
Diffraction Analysis ◽  
Cell Lines ◽  
Cancer Cell ◽  
Absolute Configuration ◽  
Cancer Cell Lines ◽  
Spectroscopic Methods ◽  
X Ray Diffraction ◽  
X Ray ◽  
First Time

One new 5α,8α-epidioxysterol, 3-acetylaxinysterol (1), along with one known sterol, axinysterol (2), were isolated from a Formosan sponge, Axinyssa sp.. The structures of the compounds were determined by spectroscopic methods and the absolute configuration of 2 was further confirmed by single-crystal X-ray diffraction analysis for the first time. Compound 2 exhibited significant cytotoxicity against K562 and Molt 4 cancer cell lines.

Synthesis, Crystal Structure and Antitumour Activity of 3-Amino-N-(5-Fluoro-2-Methylphenyl)-4-Morpholino-1H-Indazole-1-Carboxamide

2017 ◽  
Vol 41 (11) ◽  
pp. 624-626 ◽  
Author(s):  
Xue-chen Hao ◽  
Jiu-fu Lu ◽  
Ye Chen ◽  
Yang Wang ◽  
Shi Ding ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrazine Hydrate ◽  
Cell Lines ◽  
Cancer Cell ◽  
Title Compound ◽  
Antitumour Activity ◽  
Cancer Cell Lines

Compound 3-amino- N-(5-fluoro-2-methylphenyl)-4-morpholino-1 H-indazole-1-carboxamide has been synthesised by condensation of 4-fluoro-2-isocyanato-1-methylbenzene with 4-morpholino-1 H-indazol-3-amine, which was prepared from 2,6-difluorobenzonitrile by amination with morpholine and then cyclisation with hydrazine hydrate. The crystal structure of the title compound was determined. In addition, the compound inhibits proliferation of some cancer cell lines.

Syntheses of Pyrazolo-, Isoxazolo-, Pyrido- and Pyrimido-Carbazoles from 2-(3′,4′-Dimethoxybenzylidene)-2,3,4,9-Tetrahydrocarbazol-1-Ones

2008 ◽  
Vol 2008 (10) ◽  
pp. 572-577 ◽  
Author(s):  
Makuteswaran Sridharan ◽  
Lucas K. Beagle ◽  
Matthias Zeller ◽  
Karnam Jayarampillai Rajendra Prasad
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Hydrazine Hydrate ◽  
Aldol Condensation ◽  
Hydroxylamine Hydrochloride ◽  
Molecular And Crystal Structure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Guanidinium Nitrate

Mixed aldol condensation of 2,3,4,9-tetrahydrocarbazol-1-ones with 3,4-dimethoxybenzaldehyde (veratraldehyde) yielded 2-(3′,4′-dimethoxybenzylidene)-2,3,4,9-tetrahydrocarbazol-1-ones. These enones on reaction with hydrazine hydrate, hydroxylamine hydrochloride, malononitrile and guanidinium nitrate under different conditions yielded the corresponding pyrazolo[3,4-a]-, isoxazolo[3,4-a]-, pyrido[2,3-a]-, and pyrimido[4,5-a]-carbazoles respectively. The molecular and crystal structure of 2-(3′,4′-dimethoxybenzylidene)-2,3,4,9-tetrahydro-1H-carbazol-1-one resolved by single crystal X-ray diffraction is discussed.

The crystal and molecular structure of (±)-('E')-N-Acetylpiperidine-2-carboxylic acid

1980 ◽  
Vol 33 (1) ◽  
pp. 215 ◽  
Author(s):  
ID Rae ◽  
CL Raston ◽  
AH White
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Carboxylic Acid ◽  
Single Crystal ◽  
Least Squares ◽  
Crystal And Molecular Structure ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray

The crystal structure of N-acetylpiperidine-2-carboxylic acid has been determined by single-crystal X-ray diffraction methods at 295(1) K and refined by least squares to a residual of 0.039 for 846 'observed' reflections. Crystals are orthorhombic, with space group Pbca, a 13.684(6), b 11.602(4), c 11.171(4)Ǻ, Z 8. The ring is a chair structure in which, contrary to an earlier proposal based on 1H n.m.r. studies, there is almost perfect staggering about the C(2)-C(3) bond.

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