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. 2022 Apr 13;7(16):13520–13528. doi: 10.1021/acsomega.1c06635

Table 3. Bond Distances and Angles for the Interactions (O–H···O, O–H···π, C–H···π, and C–H···F) in IVI.

structure # H-bond D–H (Å) H···A (Å) D···A (Å) ∠DHA (deg)
I 1 O(12B)–H(12B)···O(12A) 0.78(3) 1.93(3) 2.700(3) 171(5)
  2 O(12A)–H(12A)···O(11A) 0.77(3) 2.03(3) 2.792(3) 169(5)
  3 O(11A)–H(11A)···O(11B) 0.79(3) 2.01(3) 2.773(3) 163(5)
II 1 O(12B)–H(12B)···O(20) 0.88(3) 1.80(3) 2.670(3) 171(3)
  2 O(20)–H(20b)···O(11B) 0.85(2) 2.15(3) 2.940(3) 155(4)
  3 O(20)–H(20a)···O(12A) 0.85(2) 2.01(2) 2.857(2) 174(4)
  4 O(12A)–H(12A)···O(12B) 0.86(3) 1.97(3) 2.776(2) 155(2)
  5 O(11B)–H(11B)···π 0.85(3) 2.76(3) 3.56(2) 157(4)
III 1 O(11)–H(11)···O(12) 0.87(14) 2.14(15) 2.90(4) 151(7)
  2 O(12)–H(12)···O(11) 1.07(11) 1.70(11) 2.77(2) 172(8)
IV 1 O(11B)–H(11B)···O(12A) 0.84(2) 1.98(2) 2.742(2) 151(2)
  2 O(12A)–H(12A)···O(12B) 0.89(2) 1.96(2) 2.814(2) 161(2)
  3 O(12B)–H(12B)···O(11A) 0.85(2) 2.19(2) 2.979(2) 155(2)
  4 O(11A)–H(11A)···O(11B) 0.84(2) 2.00(2) 2.819(2) 164(2)
  5 C(6B)–H(6B)···F(A2) 0.95(2) 2.50(2) 3.34(2) 146(2)
  6 C(6A)–H(6A) ···Cg 0.95(2) 3.34(2) 4.09(2) 137(2)
V 1 O(12)–H(12)···O(11) 0.78(2) 1.93(2) 2.700(2) 171(4)
  2 O(11)–H(11)···π 0.84(2) 2.32(2) 3.050(2) 145(3)
VI 1 O(23)–H(23)···O(12) 0.886(18) 1.88(2) 2.763(2) 175(3)
  2 O(12)–H(12)···O(11) 0.876(17) 1.84(2) 2.706(2) 172(2)
  3 O(11)–H(11)···O(23) 0.879(17) 1.89(2) 2.763(2) 171(2)
  4 C(6)–H(6)···F(13b) 0.93(2) 2.63 3.473 150.6