| molecular formula |
C24H26O5
|
C24H28N2O |
| molecular weight, g·mol–1
|
394.45 |
360.48 |
| crystal system |
monoclinic |
orthorhombic |
| space group |
P21/n
|
Cmc21
|
|
a, Å |
8.6522(8) |
21.798(4) |
|
b, Å |
32.232(3) |
8.9774(16) |
|
c, Å |
14.3606(13) |
9.6932(17) |
| α, deg |
90.00 |
90.00 |
| β, deg |
97.169(2) |
90.00 |
| γ, deg |
90.00 |
90.00 |
|
V, Å3
|
3973.6(6) |
1896.8(6) |
| Z |
8 |
4 |
| ρcalcd, g·sm–3
|
1.319 |
1.262 |
|
F(000) |
1680.0 |
776.0 |
| μ(Mo Kα), mm–1
|
0.092 |
0.077 |
| crystal size, mm |
0.52 × 0.43 × 0.02 |
0.44 × 0.21 × 0.04 |
| scan range on 2θ, deg |
3.12–58.00 |
4.91–57.99 |
| index range |
–11 ≤ h ≤ 11, −43 ≤ k ≤ 43, −19 ≤ l ≤ 19 |
–29 ≤ h ≤ 29, −12 ≤ k ≤ 12, −13 ≤ l ≤ 13 |
| number of measured refl. |
43 363 |
9168 |
| number of independent refl. [R(int)] |
10 564 [0.0732] |
2730 [R(int) = 0.0557] |
| number
of refl with I > 2σ(I) |
6213 |
2076 |
| number of variables |
531 |
129 |
|
R indices
for I > 2σ(I) |
R1 = 0.0595, wR2 = 0.1271 |
R1 = 0.0474, wR2 = 0.1000 |
|
R indices
for all refl. |
R1 = 0.1212, wR2 = 0.1415 |
R1 = 0.0762, wR2 = 0.1138 |
| GOOF |
1.013 |
1.022 |
| residuals, min/max, e Å–3
|
–0.23/0.25 |
–0.24/0.17 |
| flack parameter |
|
–2(2) |
