@conference{
author = "Radovanović, Lidija and Đorđević, Ivana and Rodić, Marko V. and Rogan, Jelena",
year = "2021",
abstract = "Dietil derivat barbiturne kiseline (H2debarb) pripada klasi lekova koji se koriste u lečenju
anksioznosti, epilepsije i nekih psihijatrijskih poremećaja i predstavlja jak donor vodonične veze
preko dve –NH grupe, kao i slab akceptor preko tri karbonilna O-atoma [1]. 2,2′-Dipiridilamin
(dipya) je organska baza sa svojstvom prenosa naelektrisanja koja se može javiti u nekoliko protonovanih oblika i uspostaviti jedan od devet načina koordinacije [2]. Kokristal
(H2debarb)(dipya)2, 1, dobijen je metodom isparavanja rastvarača iz H2O/EtOH reakcione smeše
koja je sadržala Na(Hdebarb) i dipya u molskom odnosu 1:1. Rendgenska strukturna analiza pokazala je da se asimetrična jedinica 1 sastoji od jedne H2debarb i dve dipya jedinke povezane jakim
N/C–H···O/N interakcijama (slika 1). Glavna strukturna karakteristika 1 jeste sloj formiran preko
N/C–H···O/N interakcija, dok su između slojeva uočene slabe π···π interakcije. Izračunate površine elektrostatičkog potencijala molekula 1 pokazale su najelektrofilnije i najnukleofilne delove,
dok su Hiršfildova površina (slika 2) i 2D grafički prikazi otisaka omogućili analizu intermolekulskih interakcija i kvantifikaciju doprinosa različitih intermolekulskih kontakata prisutnih u
kristalnoj strukturi. Kristalografski podaci: C28H30N8O3, Mr = 526,6, trikliničan sistem, prostorna grupa P–1, a =
11,4015(5), b = 12,1485(4), c = 12,1839(5) Å, α = 70,012(3), β = 64,655(4),
γ = 64,500(4) °, V = 1350,68(11) Å3
, Z = 2, F(000) = 556, ρx = 1,295 g cm–3
,
μ(Mo Kα) = 0,088 mm–1
. Utačnjavanje sa F
2
(358 parametara) dalo je R1 = 0,0555,
wR2 = 0,1099, S = 1,029 za sve podatke i R1 = 0,041 za 3835 uočenih refleksija sa
I ≥ 2σ(I)., Diethyl derivative of barbituric acid (H2debarb), that belongs to a class of drugs used in treatment of anxiety, epilepsy and some psychiatric disorders, is strong hydrogen bond donor via two –
NH groups and weak acceptor through its three carbonyl O atoms [1]. 2,2′-Dipyridylamine (dipya)
is a charge transfer organic base that can exist in several protonation states adopting one of nine
coordination modes [2]. A co-crystal (H2debarb)(dipya)2, 1, was prepared by solvent evaporation
method from the H2O/EtOH reaction mixture containing Na(Hdebarb) and dipya in molar ratio
1:1. The single crystal X-ray analysis revealed that asymmetric unit of 1 is comprised of one
H2debarb and two dipya moieties connected by strong N/C–H···O/N interactions (Figure 1). The
main structural feature is layer formed by N/C–H···O/N interactions, while among the layers the
week π···π stacking interactions were observed. Computed the molecular electrostatic potential
surfaces of 1 revealed the most electrophilic and nucleophilic parts, while the Hirshfeld surfaces
(Figure 2) and 2D fingerprint plots enabled the analysis of intermolecular interactions and quantify
the contribution of various intermolecular contacts present in the crystal structure of 1. Crystal data: C28H30N8O3, Mr = 526.6, triclinic system, space group P–1, a = 11.4015(5), b =
12.1485(4), c = 12.1839(5) Å, α = 70.012(3), β = 64.655(4), γ = 64.500(4) °,
V = 1350.68(11) Å3
, Z = 2, F(000) = 556, ρx = 1.295 g cm–3
, μ(Mo Kα) = 0.088 mm–1
. The refinement on F
2
(358 parameters) yielded R1 = 0.0555, wR2 = 0.1099, S = 1.029 for all data, and R1 =
0.041 for 3835 observed reflections with I ≥ 2σ(I).",
publisher = "Beograd : Srpsko kristalografsko društvo",
journal = "Izvodi radova / XXVII konferencija Srpskog kristalografskog društva, Kragujevac, 16–17. septembar 2021",
title = "KRISTALNA STRUKTURA KOKRISTALA 2,2’-DIPIRIDILAMIN–DIETIL-BARBITURNE KISELINE, CRYSTAL STRUCTURE OF 2,2’-DIPYRIDYLAMINE–DIETHYLBARBITURIC ACID CO-CRYSTAL",
pages = "43-42",
url = "https://hdl.handle.net/21.15107/rcub_technorep_6725"
}
