TY - JOUR
T1 - Synthesis, antibacterial evaluation, crystal structure and molecular interactions analysis of new 6-Bromo-2‑chloro‑3-butylquinazolin-4(3H)-one
AU - ouerghi, Oussama
AU - Geesi, Mohammed H.
AU - Kaiba, Abdellah
AU - Anouar, El Hassane
AU - Al-Tamimi, Abdul Malek S.
AU - Guionneau, Philippe
AU - Ibnouf, Elmutasim O.
AU - Azzallou, Rachid
AU - Bakht, Md Afroz
AU - Riadi, Yassine
N1 - Publisher Copyright:
© 2020 Elsevier B.V.
PY - 2021/2/5
Y1 - 2021/2/5
N2 - An efficient process was described to prepare a novel 6‑bromo‑2‑chloro‑3-butylquinazolin-4(3H)-one. The targeted compound was synthesized from available chemicals and assessed for anti-bacterial activity. This new compound structure crystallises in the triclinic system with P-1 space group. Its unit cell parameters are (a = 4.91550(10) Å, b = 11.4764(2) Å, c = 12.1670(3) Å), volume (638.11(4) Å3), α= 110.079(8)°, β= 93.8130(10)°, γ = 95.4580(10)° and Z = 2. The crystal packing was stabilized by C = O…H hydrogen bonds and CH3CH2CH2CH2CHH….C π-stacking interaction and hydrogen π-π stacking interactions. Hirshfeld surfaces and their associated two-dimensional fingerprint plots were used to analyze the intermolecular interactions in the crystal structure. In addition, electrostatic surface potential (ESP) was generated using the density functional theory.
AB - An efficient process was described to prepare a novel 6‑bromo‑2‑chloro‑3-butylquinazolin-4(3H)-one. The targeted compound was synthesized from available chemicals and assessed for anti-bacterial activity. This new compound structure crystallises in the triclinic system with P-1 space group. Its unit cell parameters are (a = 4.91550(10) Å, b = 11.4764(2) Å, c = 12.1670(3) Å), volume (638.11(4) Å3), α= 110.079(8)°, β= 93.8130(10)°, γ = 95.4580(10)° and Z = 2. The crystal packing was stabilized by C = O…H hydrogen bonds and CH3CH2CH2CH2CHH….C π-stacking interaction and hydrogen π-π stacking interactions. Hirshfeld surfaces and their associated two-dimensional fingerprint plots were used to analyze the intermolecular interactions in the crystal structure. In addition, electrostatic surface potential (ESP) was generated using the density functional theory.
KW - 6‑bromo‑2‑chloro‑3-butylquinazolin-4(3h)-one
KW - Anti-bacterial
KW - Crystal structure
KW - Hirshfeld surface analysis
UR - http://www.scopus.com/inward/record.url?scp=85089934776&partnerID=8YFLogxK
U2 - 10.1016/j.molstruc.2020.129166
DO - 10.1016/j.molstruc.2020.129166
M3 - Article
AN - SCOPUS:85089934776
SN - 0022-2860
VL - 1225
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
M1 - 129166
ER -