| Empirical formula |
C23H28N2O5U |
C21H26N2O5U |
| Formula weight |
650.50 |
624.47 |
| Crystal system, space group |
monoclinic, C2/c (No.15) |
monoclinic, P21/n (No. 14) |
| Unit cell dimensions [Å, °] |
a = 17.2330(15) |
a = 11.4887(14) |
| |
b = 13.5930(11) |
b = 12.522(2) |
| |
c = 11.8320(9) |
c = 15.1669(17) |
| |
β = 125.429(12) |
β = 92.092(10) |
| Volume [Å3] |
2258.4(5) |
2180.5(5) |
| Z, Calculated density [Mg/m3] |
4, 1.913 |
4, 1.902 |
| F(000) |
1248 |
1192 |
| Crystal size [mm] |
0.090, 0.087, 0.086 |
0.091, 0.090, 0.088 |
|
θ range for data collection [°] |
4.53 to 72.37 |
4.58 to 72.47 |
| Index ranges |
−21≤h≤21, −16≤k≤16, −14≤1≤13 |
−14≤h≤14, −15≤k≤14, −18≤1≤18 |
| Reflections collected/unique |
12136/2242 [R(int) = 0.0351] |
23037/4309 [R(int) = 0.0369] |
| Completeness [%] |
100 (to θ = 67°) |
99.9 (to θ = 67°) |
| Data/restraints/parameters |
2242/0/144 |
4309/0/265 |
| Goodness-of-fit on F2
|
1.093 |
1.089 |
| Final R indices [I > 2σ(I)] |
R1 = 0.0342, wR2 = 0.0772 |
R1 = 0.0328, wR2 = 0.0872 |
| R indices (all data) |
R1 = 0.0342, wR2 = 0.0772 |
R1 = 0.0330, wR2 = 0.0873 |
| Largest diff. peak and hole [e•Å−3] |
1.016, −1.057 |
1.921, −1.963 |
