Table 4 The experimental and calculated geometric parameters of thiazolidinone 6
Bond distances | Calc. | X-ray | Bond angles | Calc. | X-ray |
|---|---|---|---|---|---|
R(1–4) | 1.773 | 1.746 | A(4-1-6) | 91.0 | 91.6 |
R(1–6) | 1.786 | 1.763 | A(1-4-3) | 111.0 | 110.6 |
R(2–9) | 1.223 | 1.226 | A(1-4-10) | 123.9 | 124.1 |
R(3–4) | 1.387 | 1.385 | A(1-6-9) | 111.6 | 111.7 |
R(3–9) | 1.417 | 1.412 | A(1-6-20) | 131.0 | 129.0 |
R(3–30) | 1.435 | 1.436 | A(2-9-3) | 122.8 | 122.1 |
R(4–10) | 1.362 | 1.361 | A(2-9-6) | 127.8 | 128.7 |
R(5–12) | 1.227 | 1.222 | A(4-3-9) | 116.9 | 116.8 |
R(6–9) | 1.463 | 1.444 | A(4-3-30) | 122.8 | 122.5 |
R(6–20) | 1.363 | 1.369 | A(3-4-10) | 125.2 | 125.3 |
R(7–20) | 1.357 | 1.330 | A(9-3-30) | 120.2 | 120.8 |
R(7–22) | 1.456 | 1.454 | A(3-9-6) | 109.5 | 109.3 |
R(7–26) | 1.456 | 1.454 | A(3-30-31) | 119.9 | 120.1 |
R(8–12) | 1.360 | 1.356 | A(3-30-39) | 119.6 | 118.7 |
R(8–13) | 1.441 | 1.453 | A(4-10-12) | 121.0 | 119.8 |
R(10–12) | 1.448 | 1.444 | A(5-12-8) | 122.6 | 122.2 |
R(13–16) | 1.517 | 1.506 | A(5-12-10) | 125.7 | 125.5 |
R(30–31) | 1.397 | 1.391 | A(9-6-20) | 117.4 | 119.2 |
R(30–39) | 1.396 | 1.388 | A(6-20-7) | 132.2 | 130.3 |
R(31–33) | 1.394 | 1.391 | A(20-7-22) | 123.4 | 122.2 |
R(33–35) | 1.396 | 1.389 | A(20-7-26) | 119.3 | 121.1 |
R(35–37) | 1.396 | 1.390 | A(22-7-26) | 115.6 | 116.3 |
R(37–39) | 1.394 | 1.390 | A(7-22-23) | 110.6 | 109.5 |
A(7-22-24) | 108.9 | 109.5 | |||
A(12-8-13) | 115.6 | 114.9 | |||
A(8-12-10) | 111.8 | 112.3 | |||
A(8-13-16) | 107.4 | 107.4 | |||
A(11-10-12) | 118.8 | 120.1 | |||
A(31-30-39) | 120.5 | 121.2 | |||
A(30-31-33) | 119.6 | 118.9 | |||
A(30-39-37) | 119.6 | 119.4 | |||
A(32-31-33) | 120.8 | 120.6 | |||
A(31-33-35) | 120.1 | 120.5 | |||
A(33-35-37) | 119.9 | 120.0 | |||
A(35-37-39) | 120.2 | 120.1 | |||
R2 | 0.9979 | 0.9936 | |||