Table 2.
Crystallographic data for U-49900.
| Parameter | Data |
|---|---|
| Empirical formula | C18H26Cl2N2O·HCl·H2O |
| Formula weight | 411.78 |
| Temperature (K) | 200.0 (10) |
| Crystal system | Triclinic |
| Space group | P-1 |
| Unit cell dimensions | |
| a, Å | 7.30052 (13) |
| b, Å | 8.14672 (13) |
| c, Å | 18.8525 (3) |
| α, ° | 78.9257 (14) |
| β, ° | 82.3114 (14) |
| γ, ° | 66.9588 (16) |
| Volume (Å3) | 1010.46 (3) |
| Z | 2 |
| ρcalc (mg/mm3) | 1.353 |
| Absorption coefficient µ (mm−1) | 4.218 |
| F(000) | 436.0 |
| Crystal size (mm3) | 0.174 × 0.12 × 0.095 |
| Radiation | CuKα (λ = 1.54184) |
| 2Θ range for data collection (°) | 9.58 to 134.152 |
| Index ranges | −8 ≤ h ≤ 8 |
| −9 ≤ k ≤ 9 | |
| −22 ≤ l ≤ 22 | |
| Reflections collected | 27700 |
| Independent reflections | 3616 [Rint = 0.0321, Rsigma = 0.0153] |
| Absorption correction | Multi-scan |
| Refinement method | Full-matrix least-squares on F 2 |
| Data/restrains/parameters | 3616/0/232 |
| Goodness of fit on F 2 | 1.040 |
| Final R indices [I > 2σ(I)] | R1 = 0.0288 |
| wR2 = 0.0754 | |
| R indices (all data) | R1 = 0.0320 |
| wR2 = 0.0784 | |
| Largest difference in peak/hole (e·A−3) | 0.30/−0.23 |