Polymorphic forms of cilostazol

Two unique conformational polymorphic forms of the compound 6‐[4‐(1‐cyclo­hexyl‐1H‐tetrazol‐5‐yl)­butoxy]‐3,4‐di­hydro­quinolin‐2(1H)‐one (cilostazol), C₂₀H₂₇N₅O₂, have been discovered and characterized using single‐crystal X‐ray structural analysis. A third polymorph also exists, but acceptable crystals could not be obtained. Features of both reported polymorphic structures include a chair conformation of the cyclo­hexyl ring and puckering in the quinolinone ring. The major feature distinguishing the two polymorphic forms is a rotational twisting of the butoxy chain between the tetrazole and quinolinone rings. This difference in conformation influences the intermolecular forces, and hence the packing of the two mol­ecules during crystallization.     

Determination of Interparticle Forces by Colloidal Particle Scattering: A Simulation Study

Preflocculated ferric hydroxide flocs were subjected to either a simple shear flow or a two-dimensional straining flow, and their motion was optically observed. Digital image analysis was applied to extract information on orientation and deformation from the digitized frames. It was found that the simple shear flow led to a rotation of the flocs whose motion can be understood from the behavior of a solid ellipsoid. In the extensional flow, no continuous rotation occurred and flocs were broken apart along the axis of straining. The rupture forces estimated from an ellipsoid model were found to be in the range of 0.1 N/m(2). Copyright 2000 Academic Press.     

The biosynthesis of quadrone and terrecyclic acid

Feedings of [1-¹³C]- and [1,2-¹³C₂]acetate Aspergillus terreus gave quadrone and terrecyclic acid which were analyzed by ¹³C NMR. The pattern of ¹³C-enrichments and couplings is consistent with the formation of 1 and 2 by cyclization of farnesyl pyrophosphate.     

Enhancing the effectiveness of virtual screening by fusing nearest neighbor lists: a comparison of similarity coefficients

This paper evaluates the effectiveness of various similarity coefficients for 2D similarity searching when multiple bioactive target structures are available. Similarity searches using several different activity classes within the MDL Drug Data Report and the Dictionary of Natural Products databases are performed using BCI 2D fingerprints. Using data fusion techniques to combine the resulting nearest neighbor lists we obtain group recall results which, in many cases, are a considerable improvement on standard average recall values obtained for individual structures. It is shown that the degree of improvement can be related to the structural diversity of the activity class that is searched for, the best results being found for the most diverse groups. The group recall of active compounds using subsets of the class is also investigated: for highly self-similar activity classes, the group recall improvement saturates well before the full activity class size is reached. A rough correlation is found between the relative improvement using the group recall and the square of the number of unique compounds available in all of the merged lists. The Tanimoto coefficient is found unambiguously to be the best coefficient to use for the recovery of active compounds using multiple targets. Furthermore, when using the Tanimoto coefficient, the "MAX" fusion rule is found to be more effective than the "SUM" rule for the combination of similarity searches from multiple targets. The use of group recall can lead to improved enrichment in database searches and virtual screening.     

Point sets with uniformity properties and orthogonal hypercubes

The theory of (t, m, s)-nets is useful in the study of sets of points in the unit cube with small discrepancy. It is known that the existence of a (0, 2,s)-net in baseb is equivalent to the existence ofs–2 mutually orthogonal latin squares of orderb. In this paper we generalize this equivalence by showing that fort0 the existence of a (t, t+2,s)-net in baseb is equivalent to the existence ofs mutually orthogonal hypercubes of dimensiont+2 and orderb. Using the theory of hypercubes we obtain upper bounds ons for the existence of such nets. Forb a prime power these bounds are best possible. We also state several open problems.This author would like to thank the Mathematics Department of the University of Tasmania for its hospitality during his sabbatical when this paper was written. The same author would also like to thank the NSA for partial support under grant agreement # MDA904-87-H-2023.This author's research was supported by a grant from the Commonwealth of Australia through the Australian Research Council.     

A Mössbauer effect study of Y(57Fe:Mn)12

The intermetallic compound, YMn₁₂, doped with 0.5at.%⁵⁷Fe has been investigated using the⁵⁷Fe Mössbauer resonance. The data show that the Fe impurities occupy preferentially the f-site at the expense of the i- and j-sites. Whereas the i- and j-sites are expected to carry identical local magnetic moments in the ordered state, low temperature hyperfine fields of 50.08(±0.05)T and 2.90(±0.03)T are measured for the i- and j-sites respectively. It is proposed that large transferred hyperfine fields are responsible for this disparity.     

First- and second-order Coriolis interactions in symmetric top molecules: Application to the microwave spectrum of cyclopentadienyl thallium

Matrix elements are derived for both first- and second-order Coriolis interactions between A₁ and E₁ vibrational modes in symmetric tops, with particular reference to sign. The results are applied to the observed microwave transitions J → J + 1 for A₁ and E₁ states of the C_5ν molecule cyclopentadienyl thallium in various excited vibrational states. The microwave transitions in the excited A₁ states v₄ = 1, 2, 3, the excited E′ state v′₀ = 1 and the combination state v₄ = 1, v′₀ = 1 have yielded constants which are anomalous in several respects (1). Coriolis interactions between the ν₄ and ν₁₀ vibrations are shown to account for the observed anomalies.     

A convenient preparation of 2-haloenones from enones using phenylselenium halides

Enones can be converted in high yield to their corresponding 2-halo analogues by treatment with an excess of phenylselenium halide in methylene chloride/pyridine at 37°C.     

The statistics of random directed graphs

The analysis of random graphs developed by the author, principally as a model for polymerization processes, is extended to the case of directed random graphs, with models of neural nets in mind. The principal novelty of the directed case is the representation of the partition function by a complex rather than a real integral, and the replacement of simple maxima in asymptotic evaluations by an interesting form of saddle point.     

The analyses of alkyllead compounds in fish and environmental samples in Ontario,Canada (1981–1987)

Analyses of fish and other environmental samples (clams, macrophytes, sediments and waters) from areas upstream and downstream from two alkyllead manufactures beside the St Lawrence and St Clair Rivers, Ontario, show a clear indication of elevated alkyllead levels in samples near the industries. Most species of fish contained alkyllead compounds with tetraethyllead and triethyllead as the predominant forms. Most fish from the contaminated areas contained 50–75% of total lead as alkylleads. Carp, yellow perch and white sucker were generally the most contaminated species while pike, alewife and rock bass were the least contaminated. Average alkyllead levels varied from year to year but declined steadily after 1981. For example, the geometric mean of alkyllead compounds in carp from the St Lawrence River decreased from 4207 μg kg^?1 in 1981 to 2000 μg kg^?1 in 1982 and to 49 μg kg^?1 in 1987, reflecting the reduction of alkylleads in the effluents and the closure of one of the manufactures in 1985. Alkyllead levels were consistently lower in muscle and carcass samples in comparison with whole fish containing fatty intestines. However, muscle levels were generally equal to carcass levels. The concentrations of alkyllead compounds were generally low in clams, macrophytes, sediments and waters except from the immediate vicinity of the manufactures' final effluent discharges.