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Table 2 Selected geometric parameters (Å, °) for 5

From: Novel enaminone derived from thieno [2,3-b] thiene: Synthesis, x-ray crystal structure, HOMO, LUMO, NBO analyses and biological activity

S1—C1

1.750 (2)

C2—C3

1.437 (2)

S1—C6

1.707 (2)

C3—C4

1.440 (3)

S2—C5

1.749 (2)

C4—C5

1.380 (2)

S2—C6

1.714 (2)

C1—C19

1.485 (3)

O1—C19

1.245 (3)

C5—C24

1.494 (3)

O2—C24

1.241 (2)

C19—C20

1.424 (2)

N1—C21

1.333 (2)

C20—C21

1.354 (3)

N2—C26

1.323 (4)

C24—C25

1.412 (4)

C3—C6

1.380 (3)

C25—C26

1.363 (3)

C1—C2

1.378 (3)

C2—C7

1.482 (3)

S1—C6—S2

133.6 (1)

N1—C21—C20

126.7 (2)

S1—C1—C19

114.2 (1)

N2—C26—C25

126.4 (3)

S2—C5—C24

113.8 (1)

C1—C2—C7

125.8 (2)

S1—C1—C2

112.7 (2)

C5—C4—C13

126.7 (2)

S2—C5—C4

113.0 (2)

C2—C3—C4

135.1 (2)

C1—C2—C3

111.1 (2)

C3—C2—C7

123.1 (2)

C5—C4—C3

110.8 (2)

C3—C4—C13

122.5 (2)

S1—C6—C3

113.3 (2)

C2—C1—C19

133.0 (2)

S2—C6—C3

113.1 (2)

C4—C5—C24

133.2 (2)

C6—C3—C2

112.3 (2)

C1—S1—C6

90.6 (1)

C6—C3—C4

112.6 (2)

C5—S2—C6

90.5 (1)

O1—C19—C1

116.4 (2)

C22—N1—C23

117.0 (2)

O2—C24—C5

116.3 (2)

C27—N2—C28

117.5 (2)

S1—C1—C19—O1

8.5 (3)

C25—C26—N2—C28

−2.3 (4)

S2—C5—C24—O2

-8.1 (3)

C20—C21—N1—C23

4.2 (4)

S1—C1—C2—C3

2.0 (2)

C7—C2—C1—C19

8.5 (4)

S1—C6—C3—C2

0.9 (2)

C18—C13—C4—C5

79.4 (3)

S2—C6—C3—C4

1.0 (2)

C13—C4—C5—C24

−1.2 (4)

S2—C5—C4—C3

-1.1 (2)

C7—C2—C3—C4

−4.8 (4)

C1—S1—C6—C3

0.2 (2)

C13—C4—C3—C2

1.3 (4)

C5—S2—C6—C3

-1.4 (2)

O1—C19—C1—C2

−176.5 (2)

O1—C19—C20—C21

5.0 (3)

O2—C24—C25—C26

−1.2 (4)

O2—C24—C25—C26

-1.2 (4)

C25—C24—C5—C4

−10.5 (4)

C19—C20—C21—N1

-178.0 (2)

C20—C19—C1—C2

5.9 (4)