Table 2. Experimental details.
| avutometinib | |
|---|---|
| Crystal data | |
| Chemical formula | C21H18FN5O5S |
| M r | 471.46 |
| Crystal system, space group | Triclinic, P
|
| Temperature (K) | 295 |
| a, b, c (Å) | 8.91097 (5), 9.47933 (5), 13.24641 (9) |
| α, β, γ (°) | 83.9821 (4), 81.7759 (3), 66.67667 (9) |
| V (Å3) | 1015.49 (1) |
| Z | 2 |
| Radiation type | Synchrotron, λ = 0.46873 Å |
| μ (mm−1) | 0.02 |
| Specimen shape, size (mm) | Cylinder, 2.0 × 1.5 |
| Data collection | |
| Diffractometer | 11-BM, APS |
| Specimen mounting | Kapton capillary |
| Data collection mode | Transmission |
| Scan method | Step |
| 2θ values (°) | 2θmin = 0.510, 2θmax = 49.995, 2θstep = 0.001 |
| Refinement | |
| R factors and goodness of fit | Rp = 0.058, Rwp = 0.072, Rexp = 0.043, R(F2) = 0.06083, χ2 = 2.941 |
| No. of parameters | 136 |
| No. of restraints | 91 |
| (Δ/σ)max | 1.795 |
Computer programs: GSAS-II (Toby & Von Dreele, 2013 ▸).