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X-ray diffraction and self condensation reaction of thionicotinamide S-oxide (1999)

Bonamartini Corradi, Anna ; Boga, Carla ; Forlani, Luciano ; [et al.]

Springer

Journal of chemical crystallography 29 (1999), S. 115-119

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ISSN: 1572-8854

Keywords: Aminosulphines ; thionicotinamide S-oxide ; thiobenzamid ; X-ray structure

Source: Springer Online Journal Archives 1860-2000

Topics: Geosciences , Physics

Notes: Abstract Thiobenzamide and thionicotnamide S-oxide were prepared as intermediates in the dimerization of corresponding thioamides to 1,2,4-thiadiazoles and the X-ray crystal structure of thionicotinamide S-oxide water solvate was determined. Crystals belong to orthorhombic Pbca space group with a = 14.129(3), b = 7.299(2), c = 15.277(3)Å, and Z = 8. The geometry of the molecule accords well with that found in similar compounds; an intramolecular N–H···O hydrogen bond is present, while the packing is mainly determined by the hydrogen bond system involving the water molecule and the side-chain of the organic molecule. The contacts between pyridine moieties, stacked along the [010] axis, complete the packing.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1023/A:1009591819303

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A proposed solution for the determination of the ionization constants of sets of ionizing groups in proteins (1974)

Marini, Mario A. ; Martin, Charles J. ; Berger, Robert L. ; [et al.]

New York : Wiley-Blackwell

Biopolymers 13 (1974), S. 891-902

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ISSN: 0006-3525

Keywords: Chemistry ; Polymer and Materials Science

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: A mixture of acids with known pK′ and in a known concentration was dissolved to simulate the ionic character of hemoglobin. The titration curves of the mixture were obtained in water and 3.6 M KCl at 20°C. These curves were subjected to analysis by a reiterative curve-fitting procedure to determine if one could evaluate both the group ionization constants and the numbers of groups. This approach was successful in that the calculated parameters were within the experimental error encountered in obtaining these constants on each of the model compounds. However, analysis for the electrostatic interaction parameter w indicated that there was a possible effect on the ionization of formic acid, pyridine, imidazole, and the α-amino group of glycylglycine in water and on imidazole and the α-amino group of glycylglycine in 3.6 M KCl.

Additional Material: 1 Ill.