2,3-Dimethoxy-10-oxostrychnidinium 2-(2,4,6-trinitroanilino)benzoate monohydrate : a 1:1 proton-transfer salt of brucine with o-picraminobenzoic acid

In the structure of the 1:1 proton-transfer compound of brucine with 2-(2,4,6-trinitroanilino)benzoic acid C23H27N2O4+ . C13H7N4O8- . H~2~O, the brucinium cations form the classic undulating ribbon substructures through overlapping head-to-tail interactions while the anions and the three related partial water molecules of solvation (having occupancies of 0.73, 0.17 and 0.10) occupy the interstitial regions of the structure. The cations are linked to the anions directly through N-H...O(carboxyl) hydrogen bonds and indirectly by the three water molecules which form similar conjoint cyclic bridging units [graph set R2/4(8)] through O-H...O(carbonyl) and O(carboxyl) hydrogen bonds, giving a two-dimensional layered structure. Within the anion, intramolecular N-H...O(carboxyl) and N H...O(nitro) hydrogen bonds result in the benzoate and picrate rings being rotated slightly out of coplanarity inter-ring dihedral angle 32.50(14)\%]. This work provides another example of the molecular selectivity of brucine in forming stable crystal structures and also represents the first reported structure of any form of the guest compound 2-(2,4,6-trinitroanilino)benzoic acid.

Structural studies of analgesics and their interactions .10. A hydrated 1-1 complex between niflumic acid and ethanolamine, c13h8f3n2o-2.c2h8no+.h2o.

Mr= 361.3, triclinic, P1, a = 6-239 (2), b=11.280(2), c=12-451(2)A, a=101.2 (1), B= 92.3 (1), 7=99.9(1)°, V=844.123 A3, Z=2, Dx= 1.42, D m = 1.42 (1) Mg m -3, n(Cu Ka) = 1.5418 ,A., g = 1-102 mm -1, F(000) = 376, T= 293 K. Final R = 0.064 for 2150 observed reflections. The niflumic acid anions consist essentially of three planar groupings, namely, two six-membered rings and a carboxylate group attached to one of them. The invariant common structural features observed in the crystal structures of fenamates, namely, the coplanarity of the carboxyl group and the six-membered ring bearing it, and the internal hydrogen bond between the carboxyl group and the imino N atom that bridges the two sixmembered rings, are retained in the complex. The amino N atom is gauche with respect to the terminal hydroxyl group in the ethanolamine cation. The complexation between the two molecules is achieved through ionic and hydrogen-bonded interactions involving the carboxylate group in niflumic acid.

Interaction of Alpha-tocopherol with diphenylpicryl hydrazyl a means to determine the polarity of the environment around Alpha-tocopherol and its binding with lipids

Alpha-Tocopherol is found to interact with the stable free radical DPPH orders of magnitude faster than ordinary phenols. It is suggested that the high reactivity arises from the coplanarity of the C-O-C framework with the aromatic ring. The rate constant of the reaction of Alpha-tocopherol with DPPH increases progressively with solvent polarity and can be quantitatively related to Kosower's Z parameter. Fatty acid derivatives slow down the reaction with DPPH due to binding with Alpha-tocopherol.

Structural studies of analgesics and their interactions. XII. Structure and interactions of anti-inflammatory fenamates. A concerted crystallographic and theoretical conformational study

A theoretical conformational analysis of fenamates, which are N-arylated derivatives of anthranilic acid or 2-aminonicotinic acid with different substituents on the aryl (phenyl) group, is reported. The analysis of these analgesics, which are believed to act through the inhibition of prostaglandin biosynthesis, was carried out using semi-empirical potential functions. The results and available crystallographic observations have been critically examined in terms of their relevance to drug action. Crystallographic studies of these drugs and their complexes have revealed that the fenamate molecules share a striking invariant feature, namely, the sixmembered ring bearing the carboxyl group is coplanar with the carboxyl group and the bridging imino group,the coplanarity being stabilized by resonance interactions and an internal hydrogen bond between the imino and carboxyl groups. The results of the theoretical analysis provide a conformational rationale for the observed invariant coplanarity. The second sixmembered ring, which provides hydrophobicity in a substantial part of the molecule, has limited conformational flexibility in meclofenamic, mefenamic and flufenamic acids. Comparison of the conformational energy maps of these acids shows that they could all assume the same conformation when bound to the relevant enzyme. The present study provides a structural explanation for the difference in the activity of niflumic acid, which can assume a conformation in which the whole molecule is nearly planar. The main role of the carboxyl group appears to be to provide a site for intermolecular interactions in addition to helping in stabilizing the invariant coplanar feature and providing hydrophilicity at one end of the molecule. The fenamates thus provide a good example of conformation- dependent molecular asymmetry.

Freehand 3D Scanning in a Mobile Environment using Video

This work is motivated by two important trends in consumer computing: (i) the growing pervasiveness of mobile computing devices, and (ii) the users’ desire for increasingly complex but readily acquired and manipulated information content. Specifically, we develop and describe a system for 3D model creation of an object, using only a standard mobile device such as a smart phone. Our approach applies the structured light projection methodology and exploits multiple image input such as frames from a video sequence. In comparison with previous work, a significant further challenge addressed here is that of lower quality input data and limited hardware (processing power and memory, camera and projector quality). Novelties include: (i) a comparison of projection pattern detection approaches in the context of a mobile environment – a robust method combining colour detection and a phase congruency descriptor is evaluated, (ii) a model for single view reconstruction which exploits epipolar, coplanarity and topological constraints, (iii) the use of mobile device sensor data in the iterative closest point algorithm used to register multiple partial 3D reconstructions, and (iv) two heuristics for determining the order in which buffered single view based reconstructions are merged. Our experiments demonstrate that visually appealing results are obtained in a speedy manner which does not require specialist knowledge or expertise from the user.

Bundle Block Adjustment of CBERS-2B HRC Imagery Combining Control Points and Lines

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

A semi-automatic method for indirect orientation of aerial images using ground control lines extracted from airborne laser scanner data

This paper presents a method for indirect orientation of aerial images using ground control lines extracted from airborne Laser system (ALS) data. This data integration strategy has shown good potential in the automation of photogrammetric tasks, including the indirect orientation of images. The most important characteristic of the proposed approach is that the exterior orientation parameters (EOP) of a single or multiple images can be automatically computed with a space resection procedure from data derived from different sensors. The suggested method works as follows. Firstly, the straight lines are automatically extracted in the digital aerial image (s) and in the intensity image derived from an ALS data-set (S). Then, correspondence between s and S is automatically determined. A line-based coplanarity model that establishes the relationship between straight lines in the object and in the image space is used to estimate the EOP with the iterated extended Kalman filtering (IEKF). Implementation and testing of the method have employed data from different sensors. Experiments were conducted to assess the proposed method and the results obtained showed that the estimation of the EOP is function of ALS positional accuracy.

Exterior orientation of CBERS-2B imagery using multi-feature control and orbital data

The major contribution of this paper relates to the practical advantages of combining Ground Control Points (GCPs), Ground Control Lines (GCLs) and orbital data to estimate the exterior orientation parameters of images collected by CBERS-2B (China-Brazil Earth Resources Satellite) HRC (High-resolution Camera) and CCD (High-resolution CCD Camera) sensors. Although the CBERS-2B is no longer operational, its images are still being used in Brazil, and the next generations of the CBERS satellite will have sensors with similar technical features, which motivates the study presented in this paper. The mathematical models that relate the object and image spaces are based on collinearity (for points) and coplanarity (for lines) conditions. These models were created in an in-house developed software package called TMS (Triangulation with Multiple Sensors) with multi-feature control (GCPs and GCLs). Experiments on a block of four CBERS-2B HRC images and on one CBERS-2B CCD image were performed using both models. It was observed that the combination of GCPs and GCLs provided better bundle block adjustment results than conventional bundle adjustment using only GCPs. The results also demonstrate the advantages of using primarily orbital data when the number of control entities is reduced. © 2013 International Society for Photogrammetry and Remote Sensing, Inc. (ISPRS).

Fototriangulação em bloco de imagens orbitais com modelos rigorosos baseados em pontos e retas

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Geração automática de estereomodelos a partir de imagens digitais georreferenciadas

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Polarimetry of the binary PDS 144

Aims. Our goal is to study the circumstellar environment associated with each component of the wide intermediate-mass pre-main sequence binary system PDS 144 using broadband polarimetry. Methods. We present near-infrared (NIR) linear polarimetric observations of PDS 144 gathered with the IAGPOL imaging polarimeter along with the CamIV infrared camera at the Observatorio do Pico dos Dias (OPD). In addition, we re-analyzed OPD archive optical polarization to separate the binary and estimate the interstellar polarization using foreground stars. Results. After discounting the interstellar component, we found that both stars of the binary system are intrinsically polarized. The polarization vectors at optical and NIR bands of both components are aligned with the local magnetic field and the jet axis. These findings indicate an interplay between the interstellar magnetic field and the formation of the binary system. We also found that the PDS 144N is less polarized than its southern companion in the optical. However, in the NIR PDS 144N is more polarized. Our polarization data can only be explained by high inclinations (i greater than or similar to 80 degrees) for the disks of both members. In particular, comparisons of our NIR data with young stellar objects disk models suggest predominantly small grains in the circumstellar environment of PDS 144N. In spite of the different grain types in each component, the infrared spectral indexes indicate a coeval system. We also found evidence of coplanarity between the disks.

A new approach for semi-automatic rock mass joints recognition from 3D point clouds

Rock mass characterization requires a deep geometric understanding of the discontinuity sets affecting rock exposures. Recent advances in Light Detection and Ranging (LiDAR) instrumentation currently allow quick and accurate 3D data acquisition, yielding on the development of new methodologies for the automatic characterization of rock mass discontinuities. This paper presents a methodology for the identification and analysis of flat surfaces outcropping in a rocky slope using the 3D data obtained with LiDAR. This method identifies and defines the algebraic equations of the different planes of the rock slope surface by applying an analysis based on a neighbouring points coplanarity test, finding principal orientations by Kernel Density Estimation and identifying clusters by the Density-Based Scan Algorithm with Noise. Different sources of information —synthetic and 3D scanned data— were employed, performing a complete sensitivity analysis of the parameters in order to identify the optimal value of the variables of the proposed method. In addition, raw source files and obtained results are freely provided in order to allow to a more straightforward method comparison aiming to a more reproducible research.

Perceptive variation of carboxylate ligand and probing the influence of substitution pattern on the structure of mono- and di-butylstannoxane complexes

By reacting 2- and 3-aminobenzoic acids (HL1 and HL2, respectively), as well as 2-, 3- and 4-((E)-2-[4-(dimethylamino)phenyl]diazenyl)benzoic acids (HL3, HL4 and HL5, in this order) with a n-butyltin(IV) source [ n BuSn(O)OH or n Bu2SnO], the drum-type butylstannoxane complexes of general composition [ n Bu6Sn6O6(L n )6] [L n =L1 (1), L2 (2) and L3 (3)] and the ladder-type compounds [ n Bu8Sn4O2(L n )4] [L n =L3 (5), L4 (6) and L5 (7)] were obtained and fully characterized. By reacting 1 with 2-((E)-[4-(dimethylamino)benzylidene]amino)benzoic acid (HL6), a co-crystal (4) was achieved which comprises the metal complex aggregate found in 1 and the neutral HL6 molecule. The solution properties of the compounds were assessed from 1H and 13C NMR studies and, for the metal complexes, also from 119Sn NMR. The molecular structures of 1, 2, 4-7 were confirmed by single-crystal X-ray diffraction. Compounds 1-3 and the complex moiety of 4 display hexameric Sn6O6 clusters with drum-like structures, but 5-7 reveal Sn4O2 cores with ladder-type structural motifs. Besides the observed relationship between the ligand N-functional group and obtained (drum- or ladder-type) assemblies, the relative position of the carboxylate group in the ligand itself influences its coplanarity.