Table 2. Absolute structure analyses.
The absolute structure for all samples is determined using four different techniques. (1) The Flack x parameter is refined together with all other structural parameters. (2) The value of y is determined. (3) For a two-hypotheses model (the structure is either right or it is wrong), the probability p2(wrong) that the absolute structure assignment was wrong is given. (4) For a three-hypotheses model (the structure is either right or wrong, or it is a 50% inversion twin), the probabilities p3(ok), p3(twin) and p3(wrong) that each of the hypotheses is correct are given.
| Data set | Flack x | y | p2(wrong) | p3(ok) | p3(twin) | p3(wrong) |
|---|---|---|---|---|---|---|
| AMBI | −0.10 (90) | −0.05 (16) | 2 × 10−10 | 0.997 | 0.002 | 2 × 10−10 |
| M006C | −0.15 (81) | −0.28 (50) | 0.04 | 0.721 | 0.248 | 0.031 |
| S3130A | 0.24 (91) | 0.31 (41) | 0.2 | 0.398 | 0.473 | 0.129 |
| S3350A | −1.01 (81) | −0.50 (44) | 0.006 | 0.868 | 0.126 | 0.005 |
| S3351A | 0.39 (92) | −0.13 (47) | 0.06 | 0.671 | 0.289 | 0.041 |
| S3456A | −0.28 (51) | 0.06 (17) | 2 × 10−7 | 0.969 | 0.031 | 2 × 10−7 |
| S3385A | 0.16 (48) | 0.17 (20) | 3 × 10−4 | 0.726 | 0.274 | 2 × 10−4 |
| M048A | 0.70 (107) | 0.24 (32) | 0.07 | 0.491 | 0.470 | 0.039 |
| M049A | −0.20 (97) | 0.24 (35) | 0.1 | 0.480 | 0.461 | 0.059 |
| M050A | −0.34 (81) | 0.14 (18) | 1 × 10−5 | 0.846 | 0.154 | 1 × 10−5 |
| M051A | −0.00 (60) | −0.06 (20) | 2 × 10−6 | 0.976 | 0.024 | 1 × 10−6 |
| T0001 | −0.02 (20) | 0.01 (3) | <10−100 | 1.000 | 1 × 10−39 | 6 × 10−164 |
| N0951 | 0.00 (9) | 0.00 (1) | <10−100 | 1.000 | 7 × 10−80 | <10−300 |
| N1045 | −0.15 (26) | 0.02 (8) | 3 × 10−33 | 1.000 | 1 × 10−8 | 3 × 10−33 |
| N1021 | 0.01 (11) | 0.00 (1) | <10−100 | 1.000 | 4 × 10−63 | 3 × 10−259 |
| T0002 | 0.07 (18) | 0.05 (5) | <10−100 | 1.000 | 2 × 10−65 | 2 × 10−292 |
| T0003 | −0.05 (12) | −0.01 (4) | <10−100 | 1.000 | 3 × 10−34 | 2 × 10−130 |
| N1099 | 0.04 (15) | 0.07 (5) | 7 × 10−84 | 1.000 | 4 × 10−18 | 7 × 10−84 |
| N0965 | −0.10 (16) | −0.04 (5) | <10−100 | 1.000 | 1 × 10−47 | 2 × 10−173 |
| N1040 | 0.06 (9) | 0.10 (2)† | <10−100 | 1.000 | 1 × 10−43 | 2 × 10−213 |
| N0942 | 0.01 (12) | 0.01 (3) | <10−100 | 1.000 | 2 × 10−45 | 5 × 10−188 |
| N1069 | −0.07 (14) | −0.02 (5) | 4 × 10−90 | 1.000 | 7 × 10−24 | 4 × 10−90 |
| T0004 | 0.05 (28) | 0.07 (6) | 2 × 10−60 | 1.000 | 2 × 10−13 | 2 × 10−60 |
| N1000 | 0.00 (19) | −0.05 (6) | 3 × 10−77 | 1.000 | 1 × 10−21 | 3 × 10−77 |
| N0990 | −0.01 (17) | −0.03 (8) | 3 × 10−41 | 1.000 | 2 × 10−11 | 3 × 10−41 |
| N0973 | −0.04 (28) | −0.06 (13) | 8 × 10−15 | 1.000 | 1 × 10−4 | 8 × 10−15 |
†
For N1040, y deviates significantly from an enantiopure value.