| dihedral angle between C2C1S1
and C2N1C7S1 planes (°) |
37.33(1) |
36.86(3) |
34.76(1) |
31.28 |
21.38(2) |
31.59(1) |
| puckering parameters Q (Å) & φ(°) of the 5-membered ring
of TPDCA |
0.3950(14)
& 217.9(2) |
0.3870(16)
& 214.8(2) |
0.3681(14)&
216.8(2) |
0.3304(16)
& 214.9(3) |
0.226(2)
& 43.2(5) |
0.3323(18)
& 216.9(3) |
| pseudorotation parameters
P (°) & Tau(M) (°)of the 5-membered ring of TPDCA |
26.6(1) &37.4(1) |
23.0(2) & 36.4(1) |
25.6(1) & 34.8(1) |
23.0(2) & 31.0(1) |
212.6(3) & 22.2(1) |
25.7(2) & 31.6(1) |
| conformation
of the 5-membered
ring of TPDCA |
envelope
on C1 |
envelope on
C1 |
envelope on C1 |
envelope on C1 |
envelope on C1 |
envelope on C10 |
| distance S1-C1 (Å) |
1.818(2) |
1.820(2) |
1.821(2) |
1.814(2) |
1.810(3) |
S2-C10 1.812(3) |
| distance S1-C7 (Å) |
1.746(2) |
1.742(2) |
1.750(2) |
1.7391(14) |
1.734(2) |
S2-C16 1.743(2) |
| sum of the N1 bond angles
in (°) |
359.45(1) |
359.97(2) |
359.86(1) |
359.56(15) |
359.73(3) |
359.83(3) |
| dihedral angle between the
six- and five-membered rings (°) |
5.82(1) |
10.10(2) |
5.67(1) |
5.10(3) |
4.01(2) |
6.02(1) |
| dihedral angle between the
carboxyl group C8O2O3 and the bicyclic fragment (°) |
10.32(2) |
4.45(1) |
12.5(3) |
8.65(1) |
6.01(1) |
21.54(3) |
| dihedral angle between the
carboxyl group C9O4O5 and the bicyclic fragment (°) |
82.99(1) |
79.73(1) |
78.592) |
86.74(3) |
74.58(2) |
80.68(1) |
| references |
(11) |
this work |
this work |
this work |
this work |
this work |
