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Table 3 Least-squares plane calculation for DIAZ1 & DIAZ2

From: Synthesis, crystal structures and docking studies of 2,7-diphenyl-1,4-diazepan-5-one derivatives

  Plane m1 m2 m3 D Atom Deviation (Å)
DIAZ1 Molecule A 0.301(1) −0.116(1) −0.946(0) −1.683(9) C2A* −0.060(2)
      C3A* 0.051(2)
      C6A* −0.072(2)
      C7A* 0.068(2)
      N1A −0.668(2)
      N4A 1.017(2)
      C5A 1.001(2)
Molecule B −0.993(0) −0.111(1) −0.040(2) −0.234(8) C2B* −0.038(2)
      C3B* 0.039(2)
      C6B* −0.047(3)
      C7B* 0.037(2)
      N1B −0.672(2)
      N4B 1.062(2)
      C5B 1.090(3)
DIAZ2 Molecule A −0.231(1) 0.771(1) −0.593(1) 4.401(1) C2A* 0.063(2)
      C3A* −0.063(2)
      C6A* 0.069(2)
      C7A* −0.067(2)
      N1A 0.391(2)
      N4A 1.077(2)
      C5A 1.240(2)
Molecule B 0.223(1) −0.781(1) −0.583(2) −14.533(2) C2B* −0.021(3)
      C3B* 0.025(4)
      C6B* −0.025(3)
      C7B* 0.018(3)
      N1B −0.403(2)
      N4B −1.075(3)
      C5B −1.173(3)
  1. The equation of the plane: m1x + m2y + m3z - D = 0. Where, m1, m2, m3 and D are constants.
  2. *Atoms are included in the plane calculations.