2‐Amino‐4‐chloro‐6‐[N‐methyl‐N‐(4‐methylphenyl)amino]pyrimidine: formation versus fragmentation of hydrogen‐bonded chains of edge‐fused R22(8) rings in 4,6‐disubstituted 2‐aminopyrimidines

Molecules of the title compound, C₁₂H₁₃ClN₄, are linked by two independent N—H...N hydrogen bonds into a chain of edge‐fused R₂²(8) rings. The significance of this study lies in its attempt to rationalize the patterns of supramolecular aggregation in the title compound and in a range of analogous 4,6‐disubstituted 2‐aminopyrimidines.     

3‐(3‐Oxo‐1,3‐dihydroisobenzofuran‐1‐ylidene)pentane‐2,4‐dione

In the title compound, C₁₃H₁₀O₄, prepared by the condensation reaction between phthalic anhydride and pentane‐2,4‐dione, one of the acetyl groups in the pentane‐2,4‐dione fragment is almost coplanar with the isobenzofuran ring system, while the other group is twisted out of this plane by almost 80°. The corresponding C—C and C—O distances in the two acetyl units are consistent with dipolar delocalization into the coplanar unit only. There is no supramolecular aggregation of the molecules, but a number of rather short intermolecular contacts of C—H...O, O...O and O...C types occur.     

Calculation of Kinetic Parameters for Crystallization Processes

In this work, kinetic data of crystallization processes have been determined by measurement of the intensities of reflection of X-ray diffraction spectra and modeled using the Avrami-Eroféev and Jander expressions. We have created a simple Microsoft Excel spreadsheet that allows students to calculate the kinetic data. Students will be able to calculate the kinetic parameters of any crystallization process, for example, hydrothermal crystallization of catalytic materials like zeolites. The possibility of using the spreadsheet with different models or expressions and discriminating among them is also validated by comparing the model results with experimental data (differential thermal analyses, DTA) from papers available in the recent literature.     

Thermal study of vermiculites and mica-vermiculite interstratifications

Simultaneous DTA-TG has been carried out on a set of natural vermiculite samples. Based on their dehydration behaviour the samples can be divided in two groups: (a) those with DTA endothermic peak temperatures at 140°–150°C and 240°–270°C (pure vermiculties) and (b) those with peak temperatures at 95°–115°C (vermiculite with mica or mica-vermiculite interstratifications). The low temperature at which the endothermic effect in group (b) appears is discussed on the basis of dilution due to the inert layers of mica, differences in chemical composition, and lowering of interlamellar water bond energy.     

Thermal decomposition of sodium nitrite and sodium nitrate pre-adsorbed on TiO2 surfaces

The thermal decomposition of sodium nitrite or nitrate pre-adsorbed upon TiO₂ surfaces has been investigated by employing several techniques as infrared spectroscopy (IR) and temperature programmed desorption in conjunction with mass spectrometry analysis (TPD-MS) to study the features observed during these thermal decompositions. Differential thermal analysis (DTA) in combination with X-ray diffraction analysis (XRD) were used to investigate the possibility of a solid state chemical reaction between the solid products originated from the thermal decomposition of the pre-adsorbed species and the TiO₂. On the basis of our results, various characteristic features of these thermal decomposition reactions will be discussed.This work was supported by JUNTA DE ANDALUCIA (financial support for research groups/1990).     

5‐Methyl‐N‐[2‐nitro‐4‐(trifluoromethyl)phenyl]‐1H‐pyrazole‐3‐amine: a chain of hydrogen‐bonded R22(6) and R22(16) rings

The molecular skeleton of the title compound, C₁₁H₉F₃N₄O₂, is almost planar and exhibits a polarized (charge‐separated) electronic structure in the nitroaniline portion. Molecules are linked by N—H...N and C—H...O hydrogen bonds to form a chain in which centrosymmetric R₂²(6) and R₂²(16) rings alternate.     

(Z)‐5‐[4‐(Dimethylamino)benzylidene]‐2‐(piperidin‐1‐yl)‐1,3‐thiazolidin‐4(5H)‐one

The molecules of the title compound, C₁₇H₂₁N₃OS, are characterized by a wide C—C—C angle at the methine C atom linking the aryl and thiazolidine rings, associated with a short repulsive intramolecular S...H contact between atoms in these two rings. A single piperidine–arene C—H...π hydrogen bond links pairs of molecules into centrosymmetric dimers.     

Dibenzylammonium hydrogen maleate and a redetermination at 120 K of bis(dibenzylamino)methane

In dibenzylammonium hydrogen maleate [or dibenzylammonium (2Z)‐3‐carboxyprop‐2‐enoate], C₁₄H₁₆N⁺·C₄H₃O₄⁻, (I), the anion contains a fairly short and nearly linear O—H...O hydrogen bond, with an O...·O distance of 2.4603 (16) Å, but with the H atom clearly offset from the mid‐point of the O...O vector. The counter‐ions in (I) are linked by two N—H...O hydrogen bonds to form C₂²(6) chains and these chains are weakly linked into sheets by a C—H...O hydrogen bond. Bis(dibenzylamino)methane, C₂₉H₃₀N₂, (II), crystallizes with two independent molecules lying across twofold rotation axes in the space group C2/c, and the molecules are conformationally chiral; there are no direction‐specific intermolecular interactions in the crystal structure of (II).     

A chain of π‐stacked molecules in 4‐(2‐chlorophenyl)pyrrolo[1,2‐a]quinoxaline and a hydrogen‐bonded sheet in (4RS)‐4‐(1,3‐1,3‐benzodioxol‐6‐yl)‐4,5‐dihydropyrrolo[1,2‐a]quinoxaline

In the molecule of 4‐(2‐chlorophenyl)pyrrolo[1,2‐a]quinoxaline, C₁₇H₁₁ClN₂, (I), the bond lengths are consistent with electron delocalization in the two outer rings of the fused tricyclic system, with a localized double bond in the central ring. The molecules of (I) are linked into chains by a π–π stacking interaction. In (4RS)‐4‐(1,3‐benzodioxol‐6‐yl)‐4,5‐dihydropyrrolo[1,2‐a]quinoxaline, C₁₈H₁₄N₂O₂, (II), the central ring of the fused tricyclic system adopts a conformation intermediate between screw‐boat and half‐chair forms. A combination of N—H...O and C—H...π(arene) hydrogen bonds links the molecules of (II) into a sheet. Comparisons are made with related compounds.