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: In this article, the first enantioselective cyclopropanation to spirocyclopropanes derived by the reaction of 2-arylidene-1,3-indandiones and dimethyl bromomalonate with a commercially available α,α-L-diarylprolinol as the organocatalyst and K2CO3 as the additive has been accomplished.
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TL;DR: In this paper, the pKa rule was applied to 5-fluorocytosine (5-FC) for the controlled synthesis of cocrystals, and the results showed that intermolecular interactions between adjacent 5-FC molecules formed two different homodimers showing R22(8) motifs.
Abstract: 5-Fluorocytosine (5-FC) was investigated for the controlled synthesis of cocrystals by applying the pKa rule. Five cocrystals were designed and developed with adipic, succinic, terephtalic, benzoic, and malic acids, all exhibiting negative ΔpKa values ranging from close to zero up to roughly −1. The synthesized cocrystals were analyzed by single crystal X-ray diffraction, and the observed supramolecular synthons were compared to the reported structures containing 5-FC. In the first four cocrystals, the intermolecular interactions between adjacent 5-FC molecules form two different homodimers showing R22(8) motifs and assembled via complementary N–H···O and N–H···N hydrogen bonds, respectively. However, in the cocrystal with malic acid (ΔpKa = −0.1), an intermediate supramolecular synthon pattern between salts and cocrystals is observed. In this crystal packing, the homodimer of 5-FC molecules held by the N–H···O interactions is preserved, but a new heterodimer is formed between 5-FC and the acid molecule, ...
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TL;DR: Interestingly, fluorescence microscopic studies demonstrated that the ligand L₁ could also be used as an effective probe in imaging experiments for the detection of intracellular Cd(2+) ions in HeLa cells, without any toxicity to these model human cells.
Abstract: A pyridine-2-carbohydrazide functionalized conjugated fluorophoric Schiff base ligand (L1) specifically senses Al3+ and Cd2+ ions through significant changes in its absorption and emission spectral behavior, respectively, in physiological conditions. The spectral changes are in the visible region of the spectrum and thus facilitate naked eye detection. Apart from the visible changes, an in-field device application was demonstrated by sensing these ions in paper strips coated with L1. The crystal structure of the L1-Cd complex provided additional insight of the metal coordination attributes of L1. Interestingly, fluorescence microscopic studies demonstrated that the ligand L1 could also be used as an effective probe in imaging experiments for the detection of intracellular Cd2+ ions in HeLa cells, without any toxicity to these model human cells.
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TL;DR: The atomic structure of aurapten was investigated in order to determine the existence of common structural motifs that might be related to other coumarins and potentially to other identified inhibitors of Leishmania growth and viability.
Abstract: Several natural compounds have been identified for the treatment of leishmaniasis. Among them are some alkaloids, chalcones, lactones, tetralones, and saponins. The new compound reported here, 7-geranyloxycoumarin, called aurapten, belongs to the chemical class of the coumarins and has a molecular weight of 298.37. The compound was extracted from the Rutaceae species Esenbeckia febrifuga and was purified from a hexane extract starting from 407.7 g of dried leaves and followed by four silica gel chromatographic fractionation steps using different solvents as the mobile phase. The resulting compound (47 mg) of shows significant growth inhibition with an LD50 of 30 microM against the tropical parasite Leishmania major, which causes severe clinical manifestations in humans and is endemic in the tropical and subtropical regions. In the present study, we investigated the atomic structure of aurapten in order to determine the existence of common structural motifs that might be related to other coumarins and potentially to other identified inhibitors of Leishmania growth and viability. This compound has a comparable inhibitory activity of other isolated molecules. The aurapten is a planar molecule constituted of an aromatic system with electron delocalization. A hydrophobic side chain consisting of ten carbon atoms with two double bonds and negative density has been identified and may be relevant for further compound synthesis.
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...All bond distances and angles are close to normal values (10,11) and the molecule is planar, as can be seen in Figure 3....
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TL;DR: The reaction of [(arene)RuCl(2)](2) (arene = cymene, 1,3,5-C(6)H(3)Me(3)) and [CpRhCl( 2) half-sandwich complexes with tridentate heterocyclic ligands in the presence of base has been investigated.
Abstract: The reaction of [(arene)RuCl2]2 (arene = cymene, 1,3,5-C6H3Me3) and [Cp*RhCl2]2 half-sandwich complexes with tridentate heterocyclic ligands in the presence of base has been investigated. In all cases, the chloro-ligands were substituted to give metallacyclic products with ring sizes between 4 and 18 atoms. The cyclization occurs in a highly diastereoselective fashion with chiral recognition between the different metal fragments. The complexes were comprehensively characterized by elemental analysis, NMR spectroscopy, and single crystal X-ray crystallography. For 2-hydroxy-nicotinic acid and 2-amino-nicotinic acid, dinuclear structures were obtained (15−17) whereas for 2,3-dihydroxyquinoline, 2,3-dihydroxyquinoxaline, and 6-methyl-2,3-phenazinediol, trimeric assemblies were found (19−22), and for 4-imidazolecarboxylic acid, a tetrameric assembly (18) was found.
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