ORTEP-3 for Windows - a version of ORTEP-III with a Graphical User Interface (GUI)
01 Oct 1997-Journal of Applied Crystallography (International Union of Crystallography)-Vol. 30, Iss: 5, pp 565-565
TL;DR: L Lists of software presented and~or reviewed in the Journal of Applied Crystallography are available on the World Wide Web at the above address, together with information about the availability of the software where this is known.
Abstract: Computer Program Abstracts The category Computer Program Abstracts provides a rapid means of communicating up-to-date information concerning both new programs or systems and significant updates to existing ones. Following normal submission, a Computer Program Abstract will be reviewed by one or two members of the IUCr Commission on Crystallographic Computing. It should not exceed 500 words in length and should follow the standard format given on page 189 of the June 1985 issue of the Journal [J. Appl. CrysL (1985). 18, 189190] and on the World Wide Web at http://www.iucr. ac. uk/journals/jac/software/. Lists of software presented and~or reviewed in the Journal of Applied Crystallography are available on the World Wide Web at the above address, together with information about the availability of the software where this is known. J. App/. CrysL (1997). 30, 565 ORTEP-3 for Windows a version of ORTEP-III with a Graphical User Interface (GUI)
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TL;DR: To evaluate the biological preference of metallopeptide drugs in cancer cells, a new dinuclear copper(II) complex, was designed and synthesized as topoisomerase I inhibitor, which exhibits significant inhibitory effects on the catalytic activity of topoisomersase I at a very low concentration.
Abstract: To evaluate the biological preference of metallopeptide drugs in cancer cells, a new dinuclear copper(II) complex [Cu2(glygly)2(ppz)(H2O)4]·2H2O (1) (glygly = glycyl glycine anion and ppz = piperazine), was designed and synthesized as topoisomerase I inhibitor. The structural elucidation of the complex was done by elemental analysis, spectroscopic methods and single crystal X-ray diffraction. The in vitro DNA binding studies of complex 1 with CT DNA were carried out by employing different optical methods viz. UV-vis, fluorescence and circular dichroism. The molecular docking technique was also utilized to ascertain the mechanism and mode of action towards the molecular target DNA and enzymes. Complex 1 cleaves pBR322 DNA via an oxidative mechanism and strongly binds to the DNA minor groove. Furthermore, complex 1 exhibits significant inhibitory effects on the catalytic activity of topoisomerase I at a very low concentration, ∼12.5 μM, in addition to its excellent SOD mimics (IC50 ∼ 0.086 μM).
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TL;DR: The alkali metal salts of monoanionic calix[6]arenes are more conformationally flexible than the alkaliMetal salts of dianionic calx[6?]arenes, which has been shown by their solution NMR spectra.
Abstract: The synthesis, complete characterization, and solid state structural and solution conformation determination of calix[n]arenes (n = 4, 6, 8) is reported A complete series of X-ray structures of the alkali metal salts of calix[4]arene (HC4) illustrate the great influence of the alkali metal ion on the solid state structure of calixanions (eg, the Li salt of monoanionic HC4 is a monomer; the Na salt of monoanionic HC4 forms a dimer; and the K, Rb, and Cs salts exist in polymeric forms) Solution NMR spectra of alkali metal salts of monoanionic calix[4]arenes indicate that they have the cone conformation in solution Variable-temperature NMR spectra of salts HC4·M (M = Li, Na, K, Rb, Cs) show that they possess similar coalescence temperatures, all higher than that of HC4 Due to steric hindrance from tert-butyl groups in the para position of p-tert-butylcalix[4]arene (ButC4), the alkali metal salts of monoanionic ButC4 exist in monomeric or dimeric form in the solid state Calix[6]arene (HC6) and p-tert-b
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TL;DR: An accurate experimental charge density study at 100 K of Mn(2)(CO)(10) [bis(pentacarbonylmanganese)(Mn-Mn)] has been undertaken and a comparison with previously reported structural determinations reveals no evidence for significant Mn-Mm bond lengthening between 100 and 296 K.
Abstract: A value is missing in the third row of the O3—C3 section of Table 3 on p. 238 of Farrugia et al. (2003). The missing value which should be in the fifth column is 13.757, and the remaining entries should be transfered to the next column along.
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Cites background or methods from "ORTEP-3 for Windows - a version of ..."
...An ORTEP (Farrugia, 1997) view of (1), showing the atomic labelling scheme, is given in Fig....
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...Thermal ellipsoid plots were obtained using the program ORTEP3 for Windows (Farrugia, 1997)....
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TL;DR: The reaction of lanthanide nitrates with cucurbit[n]urils under hydrothermal conditions in the presence of perrhenic acid and, for some of them, other reactants such as KNO(3) yielded 14 new complexes which were crystallographically characterized and present some original features.
Abstract: The reaction of lanthanide nitrates with cucurbit[n]urils (CBn, n = 5, 6, 7) under hydrothermal conditions in the presence of perrhenic acid and, for some of them, other reactants such as KNO3 yielded 14 new complexes which were crystallographically characterized and present some original features. Four of the five complexes with CB5 are capsules closed by a lanthanide ion (Ce, Sm, Gd) on one side and potassium on the other and have an encapsulated bridging nitrate ion, but the fifth is a monodimensional polymer with both bidentate portals of CB5 complexed to ytterbium. All eight CB6 complexes (Ce, Pr, Sm, Gd, Yb, Lu) and the single ytterbium complex of CB7 (the first lanthanide complex of CB7 to be characterized) involve perrhenate encapsulation, in a form which is either bridging the lanthanide ions coordinated at each tridentate portal, or terminal when the CB is bidentate and the cation is further from the portal, or even noncoordinating in one case. The orientation of the cation in the cavity varies ...
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TL;DR: The synthesis and characterization of the new six- and seven-membered Pd–PEPPSI-type N-heterocyclic carbene (NHC) complexes 3 and 4 is described, employed in Suzuki–Miyaura cross-coupling and catalytic dehalogenation of a range of aryl halide substrates.
74 citations