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X-ray Crystallography Analysis (x-ray + crystallography_analysis)

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Chemistry100%

Selected Abstracts

Diastereoselective synthesis of chloro- and fluoro-aniline containing phosphonate esters in a three-component condensation

HETEROATOM CHEMISTRY, Issue 4 2010
Malek Taher Maghsoodlou
New phosphonate ester derivatives were obtained by in situ stereo-specific reaction between triphenyl phosphite and dialkyl acetylenedicarboxylates in the presence of a series of halogenated anilines. Spectroscopic data and X-ray crystallography analysis are in agreement with the gauche arrangement for the two vicinal protons in the structures. © 2010 Wiley Periodicals, Inc. Heteroatom Chem 21:222,227, 2010; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.20600 [source]

An efficient synthesis and crystal structure of novel 1-oxo-2-propyl-4-(substituted)phenylimino-1,2,3,4,5,6,7,8-octahydro[1,4,3]thiazaphosphorino[4,3- a][1,3,2]benzodiazaphosphorine 3-oxides,

HETEROATOM CHEMISTRY, Issue 7 2002
Junmin Huang
A series of 1-oxo-2-propyl-4-(substituted)phenylimino-1,2,3,4,5,6,7,8-octahydro-[1,4,3]thiazaphosphorino[4,3-a][1,3,2]benzodiazaphosphorine 3-oxides (5a,g) has been synthesized in excellent yields via the reaction of 1-(2-bromoethyl)-2,3-dihydro-3-propyl-1,3,2-benzodiazaphosphorin-4(1H)-one 2-oxide with (substituted) phenyl isothiocyanates, which contain the proximate imino and phosphoryl groups in the fused heterocycle. The structures of all of the new compounds were confirmed by spectroscopic methods and microanalyses. The results from X-ray crystallography analysis of 5a showed that the proximate imino and phosphoryl groups are not coplanar due to their being jointly located in the fused heterocycle, thus having ring tension, and this then destroys the conjugation between the CN and the PO moieties. As a result, the length of the PC bond, measured as 1.8285(18) Å, is just the same as that of a PC bond not involved in conjugation (1.80,1.85 Å). Also, the C(1), C(2), S(1), C(3), P(1), and N(2) atoms of the [1,4,3]thiazaphosphorino moiety exist preferably in the boat conformation. The coplanar C(1), N(2), C(3), and S(1) atoms, within an average deviation of 0.0564 Å, form the ground floor of the boat conformation, whereas, the P(1) and C(2) atoms are on the same side of the coplanar structure with the distance of 0.7729 Å and 0.7621 Å, respectively. On the other hand, around the CN double bond, the P(1)C(3) bond and the N(1)C(11) bond are in a trans relationship because of the repulsive action of the n-propyl group in the 2-position of the title compound. © 2002 Wiley Periodicals, Inc. Heteroatom Chem 13:599,610, 2002; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.10041 [source]

Syntheses and Crystal Structure of Six-coordinated Diorgnotin Complexes with 2, 5-Dimercapto-4-phenyl-1, 3,4-thiodiazoIe,

CHINESE JOURNAL OF CHEMISTRY, Issue 7 2003
Chun-Lin Ma
Abstract The reactions of diorganotin dichloride [Ph2SnCl2, (PhCH2)2 -SnCl2 or (n -Bu)2SnCl2] with potassium salt of 2, 5-dimercapto-4-phenyl-1, 3, 4-thiodiazole gave complexes R2Sn (S3N2C8H5)2 (4: R = Ph; 5: R = PhCH2 and 6: R = n -Bu), respectively. Characterizations were carried out for all complexes by IR, 1H NMR spectra and X-ray crystallography analysis. Including the Sn,N interaction, the three complexes all have six-coordinated distorted octahedral geometry. Based on the requence of stereochemical constraint sequence, phenyl,benzyl > n -butyl, the less the effect of the stereochemical constraint of R groups, the shorter the Sn,N length. In complexes 5 and 6, there exist S,S weak intra-molecular interactions, through which the complexes are dissociated into loose 2D polymers. All three complexes show antitumour activity in bioactivity measurements. [source]

Crystal Structures and Characterizations of Bis (pyrrolidinedithiocarbamato) Cu(II) and Zn(II) Complexes

CHINESE JOURNAL OF CHEMISTRY, Issue 1 2003
Jian Fang-Fang
Abstract The structures of [Cu (S2CN (CH2)4)2] (1) and [Zn2(S2CN-(CH2)4)4] (2) have been determined by X-ray crystallography analysis. They are all isomorphous and triclinic, space group of P1,, with Z = 1. The lattice parameters of compound 1 is: a = 0.63483(2) nm, b = 0.74972(3) nm, c=0.78390(1) mn, , = 75.912(2)°, , = 78.634(2)° and , = 86.845(2)°; compound 2: a = 0.78707(6) nm, b=0.79823(6) nm, c = 1.23246(9) nm, , = 74.813(2)°, , = 73.048(2)° and , = 88.036(2)°. The copper atom is located on a crystallographic inversion center and zinc atom lies across centers of symmetry. The Cu(II) ion has a square-planar geometry while Zn(II) has a distorted tetrahedral geometry. The thermal gravity (TG) data indicate that no structural transitions in the two compounds were abserved and the decomposition products can adsorb gas. Also they all have a high thermal stability. [source]