Table 5 Selected, comparative molecular geometry parameters for the five structures; X denotes X-ray results, C the results from the computational study
Parameter | I(X) | I(C) | II(X) | II(C) | IIIa(X) | IIIa(C) | IIIb(X) | IIIb(C) | IV(X) | IV(C) |
|---|---|---|---|---|---|---|---|---|---|---|
C(1)-O(1) | 1.433 | 1.449 | 1.413 | 1.428 | 1.39 | 1.457 | 1.415 | 1.437 | 1.432 | 1.455 |
C(1)-C(4) | 1.463 | 1.488 | 1.474 | 1.483 | 1.47 | 1.480 | 1.464 | 1.487 | 1.479 | 1.480 |
O(1)-C(2) | 1.364 | 1.372 | 1.370 | 1.376 | 1.33 | 1.369 | 1.362 | 1.370 | 1.365 | 1.369 |
C(2)-C(3) | 1.474 | 1.475 | 1.457 | 1.457 | 1.51 | 1.473 | 1.447 | 1.458 | 1.480 | 1.473 |
C(3)-C(4) | 1.497 | 1.494 | 1.467 | 1.475 | 1.49 | 1.488 | 1.464 | 1.472 | 1.476 | 1.488 |
C(2) = C(5) | 1.350 | 1.376 | 1.367 | 1.393 | 1.32 | 1.376 | 1.379 | 1.393 | 1.363 | 1.377 |
C(3) = C(8) | 1.348 | 1.370 | 1.389 | 1.408 | 1.36 | 1.371 | 1.397 | 1.409 | 1.363 | 1.373 |
C(4) = C(21) | 1.344 | 1.363 | 1.357 | 1.371 | 1.37 | 1.376 | 1.360 | 1.390 | 1.362 | 1.376 |
O(1)-C(2) = C(5) | 115.8 | 118.4 | 114.2 | 115.1 | 119.3 | 118.8 | 113.0 | 115.2 | 116.3 | 118.5 |
C(3)-C(2) = C(5) | 134.8 | 132.0 | 134.1 | 133.4 | 130.5 | 131.5 | 136.1 | 133.5 | 134.9 | 131.7 |
O(1)-C(2)-C(3) | 109.4 | 109.3 | 110.7 | 110.7 | 110.1 | 109.3 | 110.1 | 110.4 | 106.7 | 109.4 |
C(2)-C(3) = C(8) | 126.7 | 125.9 | 125.3 | 125.9 | 128.0 | 103.5 | 126.5 | 105.5 | 125.0 | 126.3 |
C(4)-C(3) = C(8) | 128.4 | 128.6 | 129.7 | 128.8 | 127.4 | 127.7 | 127.4 | 128.9 | 128.8 | 127.6 |
C(2)-C(3)-C(4) | 102.8 | 103.2 | 105.0 | 105.3 | 100.7 | 103.5 | 105.7 | 105.5 | 103.7 | 103.6 |
C(3)-C(4) = C(21) | 131.1 | 131.3 | 131.6 | 131.8 | 131.9 | 130.6 | 129.7 | 130.7 | 131.6 | 130.9 |
C(1)-C(4) = C(21) | 122.7 | 123.3 | 119.4 | 119.4 | 121.7 | 124.2 | 121.6 | 120.1 | 123.1 | 123.9 |
C(1)-C(4)-C(3) | 105.2 | 104.7 | 106.9 | 107.0 | 106.2 | 104.9 | 106.7 | 107.0 | 106.1 | 105.0 |
C(4)-C(1)-O(1) | 107.0 | 106.3 | 107.4 | 106.9 | 107.0 | 106.3 | 107.0 | 106.3 | 107.1 | 106.3 |
C(1)-O(1)-C(2) | 109.6 | 109.2 | 109.5 | 109.6 | 111.2 | 109.0 | 110.1 | 109.9 | 109.4 | 109.2 |
O(1)-C(2) = C(5)-C(6) | −0.9 | −5.9 | −2.1 | −9.7 | −6.2 | −6.3 | −2.3 | −9.6 | −6.8 | −6.1 |
C(3)-C(2) = C(5)-C(7) | −4.3 | −2.4 | 3.0 | −3.4 | −8.7 | −2.1 | 1.8 | −3.4 | −10.4 | −1.8 |
C(2)-C(3) = C(8)-C(9) | 6.3 | −2.9 | −39.0 | −40.3 | 6.3 | −3.3 | −40.3 | −39.9 | −10.6 | −3.9 |
C(4)-C(3) = C(8)-C(15) | −3.7 | −11.3 | −35.7 | −38.3 | −11.0 | −12.3 | −30.4 | −33.3 | −2.2 | −13.2 |
C(3)-C(4) = C(21)-C(23) | 2.3 | 4.7 | 0.9 | 0.9 | 19.4 | 16.8 | −12.0 | −15.2 | 9.0 | 17.9 |
C(1)-C(4) = C(21)-C(22) | 14.0 | 14.0 | −12.0 | −12.0 | 23.3 | 22.5 | −29.3 | −31.4 | 16.3 | 23.1 |