Extended Data Table 2.
Small Molecule (BMS-681) X-ray data collection and refinement.
| Empirical formula | C26 H36 F3N 5 O3.58 |
|---|---|
| Formula weight | 532.80 |
| Temperature | 173(2) K |
| Wavelength | 1.54178 Å |
| Crystal system | Tetragonal |
| Space group | P43212 |
| Unit cell dimensions | a = 20.4436(4)Å α= 90°. b = 20.4436(4)Å β= 90°. c = 28.9325(7)Å γ = 90°. |
| Volume | 12092.1(4) Å3 |
| Z | 16 |
| Density (calculated) | 1.171 Mg/m3 |
| Absorption coefficient | 0.768 mm−1 |
| F(000) | 4522 |
| Crystal size | 0.46 × 0.18 × 0.16 mm3 |
| Theta range for data collection | 2.65 to 58.78°. |
| Resolution range | 16.7 to 0.9 Å |
| Index ranges | −22 ≤ h ≤ 22, −21 ≤ k ≤ 22, −31 ≤ l ≤ 14 |
| Reflections collected | 108743 |
| Independent reflections | 8518 [R(int) = 0.1259] |
| Completeness to theta = 58.78° | 98.6 % |
| Absorption correction | None |
| Refinement method | Full-matrix least-squares on F2 |
| Data / restraints / parameters | 8518 / 22 / 713 |
| Goodness-of-fit on F2 | 1.058 |
| Final R indices [I>2sigma(I)] | R1 = 0.0770, wR2 = 0.2087 |
| R indices (all data) | R1 = 0.0860, wR2 = 0.2178 |
| Absolute structure parameter; Flack(x) | 0.1(2) |
| Absolute structure parameter; Hooft(y), P3true | 0.03(5), 1.000 |
| Largest diff. peak and hole | 0.543 and −0.405 e.Å−3 |