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Table 1 Comparison between modeled and crystal geometric structures of 1

From: Crystal structure, DFT calculations and evaluation of 2-(2-(3,4-dimethoxyphenyl)ethyl)isoindoline-1,3-dione as AChE inhibitor

  Modeled structure Crystal structure   Modeled structure Crystal structure
Energy (kJ/mol) − 2 760 740.50   E LUMO (kJ/mol) − 549.86  
E HOMO (kJ/mol) − 777.67   GAP (kJ/mol) − 227.81  
Bond lengths (Å)
O1–C1 1.239 1.208(2) N2–C10 1.462 1.456(2)
O3–C3 1.239 1.211(2) C8–C9 1.404 1.381(2)
N2–C1 1.410 1.397(2) C14–O18 1.386 1.367(2)
N2–C3 1.409 1.389(2) O18–C18 1.450 1.427(3)
C1–C8 1.489 1.489(3) C15–O19 1.387 1.371(2)
C3–C9 1.489 1.484(3) O19–C19 1.449 1.428(2)
Bond angles (°)
C9–C3–O3 129.1 129.14(16) C14–O18–C18 118.4 116.60(15)
O3–C3–N2 124.9 124.64(17) C16–C15–O19 124.6 124.52(16)
C3–N2–C10 123.8 123.14(14) C15–O19–C19 118.3 116.51(15)
N2–C10–C11 112.6 111.62(18) O18–C14–C15 115.8 115.22(16)
C13–C14–O18 124.4 125.17(16) O19–C15–C14 116.0 116.96(16)
Torsion angles (°)
O3–C3–N2–C10 1.015 − 3.0(3) C18–O18–C14–C13 0.271 3.8(3)
O1–C1–N2–C10 − 0.935 1.7(3) C19–O19–C15–C16 0.258 − 9.2(3)
N2–C10–C11–C12 177.174 179.44(16) O18–C14–C15–O19 0.038 2.1(3)
C10–C11–C12–C13 − 82.95334 − 102.4(2)