Naslov
Supramolecular structures of two phenacyl pyridoxal oxime derivatives

Autori
Cetina, Mario ; Nagl, Ante ; Gašo-Sokač, Dajana ; Saftić, Dijana ; Kovač, Spomenka

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Eighteenth Croatian-Slovenian Crystallographic Meeting / Cetina, Mario ; Popović, Stanko ; Skoko, Željko ; Štefanić, Zoran ; Višnjevac Aleksandar - Zagreb : Hrvatska akademija znanosti i umjetnosti (HAZU) ; Hrvatska Kristalografska Zajednica, 2009, 32-32

Skup
Eighteenth Croatian-Slovenian Crystallographic Meeting

Mjesto i datum
Varaždin, Hrvatska, 18.06.2009. - 20.06.2009

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Nije recenziran

Ključne riječi
phenacyl pyridoxal oximes ; crystal structure ; supramolecular assembling ; Pi...Pi interactions

Sažetak
A great number of oximes and particularly mono- and bis-quaternary pyridinium oximes have been investigated for many years as compounds with a great potential in the treatment of organophosphorus compounds poisoning. In this work we present supramolecular structures of two pyridoxal oxime derivatives, 1-phenacyl-3- hydroxy-4-hydroxyiminomethyl-5-hydroxymethyl-2- methylpyridinium bromide (1) and 3-hydroxy-4- hydroxyiminomethyl-5-hydroxymethyl-2-methyl-1- (2’ -methoxyphenacyl)pyridinium bromide (2). The hydrogen bonds of O-H...Br and C-H...Br type link cations and anions of 1. The C-H...O hydrogen bonds between neighbouring cations participate also in supramolecular assembling forming three-dimensional framework (Fig. 1). Compound 2 crystallizes with two independent molecules in the asymmetric unit. Besides O- H...Br, C-H...Br and C-H...O hydrogen bonds, cations of compound 2 are interconnected by C- H...Pi and Pi...Pi interactions, so supramolecular structure of 2 is three- dimensional network, too (Fig. 2). Crystal data: (1) C_16H_17BrN_2O_4, M_r = 381.23, monoclinic space group P 1 2_1/c 1 (No. 14) ; a = 9.3672(3), b = 11.1758(3), c = 16.6843(6) A, beta = 111.097(3)o ; V = 1629.54(9) A^3 ; Z = 4 ; d_x = 1.554 g cm^-3 ; mu = 2.544 mm^-1 ; lambda(MoK_alpha) = 0.71073 Å ; ; T = 295(2) K ; 3924 independent reflections and 2464 reflections with I>2sigma(I) used in the refinement ; R [I>2sigma(I)] = 0.0325 ; Rw [I>2sigma(I)] = 0.0767 ; S = 0.989. (2) C_17H_19BrN_2O_5, M_r = 411.25, triclinic space group P-1 (No. 2) ; a = 8.6597(2), b = 14.4279(4), c = 15.4781(4) A, alpha = 70.202(3), beta = 78.376(2), gamma = 86.411(2)o ; V = 1782.20(8) A^3 ; Z = 4 ; d_x = 1.533 g cm-3 ; mu = 2.336 mm-1 ; lambda(MoK_alpha) = 0.71073 Å ; ; T = 295(2) K ; 8588 independent reflections and 4566 reflections with I>2sigma(I) used in the refinement ; R [I>2sigma(I)] = 0.0333 ; Rw [I>2sigma(I)] = 0.0733 ; S = 0.903.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA