Table 1. Crystallographic summary (Å, °, Å3).
The texture index is calculated from the refined spherical harmonic coefficients; a value of 1.0 indicates a random sample, and larger values indicate increasing degrees on non-randomness. In the last column, the top numbers are calculated using the Mercury CSD-Materials/Search/Crystal Packing Similarity tool, and the bottom numbers are calculated using the Mercury Calculate/Molecule Overlay tool.
| Compound | space group | cell | Z/Z′ | R wp | GOF | Restraints constraints | Texture index |
|---|---|---|---|---|---|---|---|
| Acoltremon | P212121 | a = 9.320220 (15) | 4/1 | 0.13518 | 3.59 | 53 | 1.034 |
| b = 11.391105 (27) | 5 | ||||||
| c = 16.26284 (4) | |||||||
| V = 1726.587 (5) | |||||||
| Atrasentan (lab data) | P212121 | a = 8.0278 (13) | 4/1 | 0.22433 | 2.82 | 97 | 2.482 |
| b = 17.682 (5) | 0 | ||||||
| c = 21.363 (4) | |||||||
| V = 3032.4 (14) | |||||||
| Bromfenac |
P
|
a = 4.177042 (8) | 4/2 | 0.07019 | 1.77 | 104 | 1.038 |
| b = 18.31136 (13) | 8 | ||||||
| c = 20.31125 (17) | |||||||
| α = 98.7657 (9) | |||||||
| β = 92.06845 (21) | |||||||
| γ = 90.41030 (4) | |||||||
| V = 1534.281 (4) | |||||||
| Daprodustat |
P
|
a = 6.53821 (9) | 4/2 | 0.09997 | 1.32 | 146 | 1.035 |
| b = 13.76324 (18) | 8 | ||||||
| c = 22.2158 (7) | |||||||
| α = 88.981 (5) | |||||||
| β = 83.8947 (17) | |||||||
| γ = 88.8464 (4) | |||||||
| V = 1987.15 (3) | |||||||
| Defactinib | P21/n | a = 17.37114 (27) | 4/1 | 0.06628 | 1.64 | 93 | 1.043 |
| b = 5.16713 (6) | 7 | ||||||
| c = 25.4639 (4) | |||||||
| β = 97.7305 (8) | |||||||
| V = 2264.84 (6) | |||||||
| Dordaviprone | P21/n | a = 7.00482 (8) | 8/2 | 0.13208 | 3.21 | 166 | 1.025 |
| b = 31.19722 (18) | 7 | ||||||
| c = 22.9596 (5) | |||||||
| β = 97.4097 (12) | |||||||
| V = 4975.49 (4) | |||||||
| Resmetirom |
P
|
a = 11.3094 (23) | 4/2 | 0.07746 | 158 | 1.549 | |
| b = 15.158 (6) | 11 | ||||||
| c = 16.570 (7) | |||||||
| α = 67.405 (13) | |||||||
| β = 74.425 (7) | |||||||
| γ = 69.526 (7) | |||||||
| V = 2427.2 (4) | |||||||
| Xanomeline tartrate | P212121 | a = 7.49025 (19) | 4/1 | 0.07819 | 67 | 1.086 | |
| b = 7.50712 (10) | 5 | ||||||
| c = 37.5187 (9) | |||||||
| V = 2109.68 (9) |