| Empirical formula |
C20H24O2
|
C21H28N2O2S |
| Formula weight |
296.39 |
372.51 |
| Temperature (K) |
273 (2) |
293 (2) |
| Wavelength (Å) |
0.71073 |
0.71073 |
| Crystal system |
Orthorhombic |
Monoclinic |
| Space group |
P212121
|
P21
|
| Unit-cell dimensions (Å, °) |
a = 9.959 (4), α = 90 |
a = 10.3797 (14), α = 90 |
| |
b = 11.731 (4), β = 90 |
b = 8.3706 (11), β = 105.568 (3) |
| |
c = 12.842 (5), γ = 90 |
c = 10.7275 (14), γ = 90 |
| Volume (Å3) |
1500.2 (10) |
897.9 (2) |
|
Z
|
4 |
2 |
| Density (calculated) (Mg m−3) |
1.312 |
1.378 |
| Absorption coefficient (mm−1) |
0.083 |
0.199 |
|
F(000) |
640 |
400 |
| Crystal size |
0.33 × 0.32 × 0.12 |
0.17 × 0.15 × 0.07 |
| θ range (°) |
2.352–28.365 |
1.971–28.390 |
| Index ranges |
−13 ≤ h ≤ 13, −15 ≤ k ≤ 14, −17 ≤ l ≤ 15 |
−13 ≤ h ≤ 13, −6 ≤ k ≤ 11, −14 ≤ l ≤ 14 |
| Reflections collected |
10477 |
6563 |
| Independent reflections |
3736 [R(int) = 0.0693] |
3315 |
| Completeness to theta |
100.0% |
25.242° |
| Refinement method |
Full-matrix least-squares on F
2
|
Full-matrix least-squares on F
2
|
| Data/restraints/parameters |
3736/0/203 |
3315/1/244 |
| Goodness-of-fit on F
2
|
0.968 |
1.034 |
| Final R indices [I > 2σ(I)] |
R1 = 0.0551, wR2 = 0.1005 |
R1 = 0.0472, wR2 = 0.0926 |
|
R indices (all data) |
R1 = 0.1516, wR2 = 0.1329 |
R1 = 0.0733, wR2 = 0.1048 |
| Absolute structure parameter |
1 (3) |
0.03 (14) |
| Extinction coefficient |
0.012 (2) |
NA |
| Largest difference, peak and hole (eÅ−3) |
0.121 and −0.116 |
0.173 and −0.199 |
