Table 5. Crystal Data and Structural Parameters of Compound 8r.
| Crystal Data | |
|---|---|
| chemical formula | C39H35ClN4O4 |
| Mr | 659.16 |
| crystal system, space group | monoclinic, C2 |
| a, b, c (Å) | 33.471(7), 9.5152(19), 10.877(2) |
| β (deg) | 99.48(3) |
| V (Å3) | 3416.9(12) |
| Z | 4 |
| F(000) | 1384 |
| density (g/cm3) | 1.281 |
| temperature (K) | 298(2) |
| radiation type | Mo Kα (λ = 0.71073 Å) |
| μ (mm–1) | 0.159 |
| crystal size (mm) | 0.06 × 0.05 × 0.03 |
| Data Collection | |
|---|---|
| diffractometer | Bruker Apex II CCD |
| no. of measured, independent, and observed [I > 2σ(I)] reflections | 6841, 3544, 3043 |
| Rint | 0.0682 |
| Structure Refinement | |
|---|---|
| R, wR2, S | 0.0637 [I > 2σ(I)] and 0.0772 [all], 0.1557 [I > 2σ(I)] and 0.1653 [all], 1.032 [all] |
| no. of parameters | 433 |
| no. of restraints | 1 |
| Δρmax, Δρmin(e/Å3) | 0.235, −0.214 |