Table 3. Comparison of THAM refinement derived hydrogen atom parameters with results from HAR in terms of (i) the average absolute difference of covalent X—H bond lengths (in mÅ), (ii) differences in hydrogen atom ADPs measured with an S 12 similarity index and (iii) rescaled overlapping index ηr .
Hydrogen atoms bonded to carbon are analysed separately from those bonded to oxygen and nitrogen.
| 〈|ΔR X—H|〉 | S 12 | ηr | ||||
|---|---|---|---|---|---|---|
| Hydrogen bonded to | C | O, N | C | O, N | C | O, N |
| Carbamazepine | 2.3 | 3.9 | 0.21 | 0.50 | 3.6 | 7.0 |
| Gly-L-Ala | 6.8 | 3.9 | 0.48 | 0.82 | 6.5 | 8.3 |
| NAC·H2O | 4.4 | 6.6 | 0.57 | 1.33 | 6.6 | 10.8 |
| Urea | – | 5.8 | – | 0.49 | – | 6.8 |
| Xylitol | 6.5 | 5.6 | 0.42 | 0.28 | 6.1 | 4.8 |