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)
Citations
More filters
TL;DR: In this article, the NMR experiments were assumed that the cyclization reaction was initiated by a nucleophilic attack of carbonyl oxygen to the alkyne carbon coordinated to palladium(II), and spiro furanone derivatives were obtained in good yields.
58 citations
TL;DR: New 3-amino-5-ethenylcyclopentenones, myrothenones A and B, were isolated together with known 6-n-pentyl-alpha-pyrone, which exhibited a tyrosinase inhibitory activity more active than kojic acid currently being used as a functional personal-care compound.
Abstract: New 3-amino-5-ethenylcyclopentenones, myrothenones A (4) and B (5), were isolated together with known 6-n-pentyl-α-pyrone (1), trichodenone A (2), and cyclonerodiol (3) from the marine algicolous fungus of genus of Myrothecium. The structure and absolute stereochemistry of the new compounds were established by spectral interpretation and X-ray analysis. Compounds 1 and 4 exhibited a tyrosinase inhibitory activity with IC50 value of 0.8 and 6.6 μM, respectively, which are more active than kojic acid (IC50, 7.7 μM) currently being used as a functional personal-care compound.
58 citations
TL;DR: Two copper(II) complexes with L 1 and L 2 ligands, respectively, have been synthesized and characterized and the interaction of both the complexes with DNA has been studied to explore their poten-tial biological activity.
57 citations
TL;DR: Selenium-containing quinone-based 1,2,3-triazoles were synthesized and evaluated against six types of cancer cell lines, and Mechanistic role for NAD(P)H Quinone Oxidoreductase 1 (NQO1) was explained.
57 citations
TL;DR: UV light irradiation in a MeCN solution of the complexes shows E-to-Z isomerization of the coordinated azoimidazole unit, which supports the idea that the presence of noncoordinated azo-N to make free azo (-N=N-) function is important to reveal photochromic activity.
Abstract: Reaction between PdCl(2) and 1-alkyl-2-(arylazo)imidazole (RaaiR') or 1-alkyl-2-(naphthyl-alpha/beta-azo)imidazole (alpha/beta-NaiR') under reflux in ethanol has isolated complexes of compositions Pd(RaaiR')(2)Cl(2) (5, 6) and Pd(alpha/beta-NaiR')(2)Cl(2) (7, 8). The X-ray structure determination of one of the molecules, Pd(alpha-NaiBz)(2)Cl(2) (7c), has reported a trans-PdCl(2) configuration, and alpha-NaiBz acts as monodentate N(imidazole) donor ligand. The spectral (IR, UV-vis, (1)H NMR) data support the structure. UV light irradiation (light source: Perkin-Elmer LS 55 spectrofluorimeter, Xenon discharge lamp, lambda = 360-396 nm) in a MeCN solution of the complexes shows E-to-Z isomerization of the coordinated azoimidazole unit. The reverse transformation, Z-to-E, is very slow with visible light irradiation. Quantum yields (phi(E-->Z)) of E-to-Z isomerization are calculated, and phi is lower than that of the free ligand but comparable with those of Cd(II) and Hg(II) complexes of the same ligand. The Z-to-E isomerization is a thermally induced process. The activation energy (E(a)) of Z-to-E isomerization is calculated by controlled-temperature experimentation. cis-Pd(azoimidazole)Cl(2) complexes (azomidazole acts as N(imidazole) and N(azo) chelating ligand) do not respond upon light irradiation, which supports the idea that the presence of noncoordinated azo-N to make free azo (-N=N-) function is important to reveal photochromic activity. DFT calculation of Pd(alpha-NaiBz)(2)Cl(2) (7c) has suggested that the HOMO of the molecule is constituted of Pd (32%) and Cl (66%), and hence photo excitation may use the energy of Pd and Cl instead of that of the photofunctional -N=N-Ar motif; thus, the rate of photoisomerization and quantum yield decrease versus the free ligand values.
57 citations