Table 1.
Crystal data for celastrol.
| Chemical formula | 2(C29H38O4) (CHCl3 solvent) | |
| Formula weight | 450.6 g/mol | |
| Temperature | 125(2) K | |
| Wavelength | 1.54178 Å | |
| Crystal system | orthorhombic | |
| Space group | P 21 21 21 | |
| Unit cell dimensions | a = 12.3174(19) Å | |
| b = 19.764(4) Å | α = 90° | |
| c = 22.017(3) Å | β = 90° | |
| Volume | 5359.8(17) Å3 | γ = 90° |
| Z | 8 | |
| Density (calculated) | 1.265 g/cm3 | |
| Absorption coefficient | 1.978 mm−1 | |
| F(000) | 2184 | |
| F(000) | 2184 | |
| Theta range for data collection | 3.00 to 68.23° | |
| Index ranges | −14 ≤ h ≤ 14, −23 ≤ k ≤ 23, −25 ≤ l ≤ 26 | |
| Reflections collected | 60772 | |
| Independent reflections | 9745 [R(int) = 0.1955] | |
| Coverage of independent reflections | 99.7% | |
| Absorption correction | Multi-scan | |
| Refinement method | Full-matrix least-squares on F2 | |
| Refinement program | SHELXL-2014/6 (Sheldrick, 2014) | |
| Function minimized | Σ w(Fo2 − Fc2)2 | |
| Data/restraints/parameters | 9745/0/649 | |
| Goodness-of-fit on F2 | 1.059 | |
| Final R indices | 7424 data; I > 2σ(I) | R1 = 0.0641, wR2 = 0.1465 |
| all data | R1 = 0.0896, wR2 = 0.1653 | |
| Weighting scheme | w = 1/[σ2(Fo2)] where P = (Fo2 + 2Fc2)/3 |
|
| Extinction coefficient | 0.0018(3) | |
| Largest diff. peak and hole | 0.421 and −0.484 eÅ−3 | |
| R.M.S. deviation from mean | 0.101 eÅ−3 | |