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. 2026 Sep 11;82(Pt 10):1235–1242. doi: 10.1107/S2056989026009382

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 Inline graphic 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 Inline graphic 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 Inline graphic 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)