Table 3.
Relevant crystallographic data for Remdesivir-I and II.
| Crystal data | Remdesivir-I | Remdesivir-II |
|---|---|---|
| Chemical formula | C27H35N6O8P | C27H35N6O8P |
| Mr | 602.58 | 602.58 |
| Crystal system, Space group | Triclinic, P1 | Monoclinic, P21 |
| Temperature (K) | 170(2) | 170(2) |
| a, b, c (Å) | 8.5565(11), 10.5456(16), 17.147(2) | 10.5286(17), 12.809(2), 11.1106(19) |
| α, β, γ (°) | 96.105(4), 99.219(4), 94.937(4) | 90, 100.022(5), 90 |
| Volume (Å3) | 1510.1(4) | 1475.6(4) |
| Z, Dc/(g/cm−3) | 2, 1.34139 | 2, 1.356 |
| Radiation type | GaKα | MoKα |
| F(000) | 636 | 636 |
| Data collection | ||
| Tmin, Tmax | 0.5372, 0.7508 | 0.4799, 0.7455 |
| μ (mm−1) | 0.837 | 0.152 |
| Measured, and independent | 24511, 24511 | 28620, 6455 |
| Observed reflections | 9621 | 5990 |
| Flack parameter | 0.09(4) | −0.01(4) |
| Rint | 0.1356 | 0.0606 |
| Refinement | ||
| R[F2 > 2σ(F2)] | 0.0885 | 0.0572 |
| wR(F2) | 0.2506 | 0.1538 |
| S | 0.998 | 1.077 |
| No. of refined parameters | 860 | 384 |
| Δρmax (e Å−3) | −0.339 | −0.332 |
| Δρmin (e Å−3) | 0.299 | 0.961 |