| CCDC number |
1873349 |
1873348 |
| Empirical formula |
C23 H20 N2 O6
|
C19 H16 F N O4
|
| Formula weight |
420.41 |
341.33 |
| Temperature |
110(2) K |
110(2) K |
| Wavelength |
0.71073 Å |
0.71073 Å |
| Crystal system |
Monoclinic |
Triclinic |
| Space group |
P21/n
|
P-1 |
| Unit cell dimensions |
a = 12.1530(12) Å. |
a = 4.1368(3) Å |
| b = 17.6845(15) Å. |
b = 11.9682(8) Å |
| c = 19.1511(19) Å. |
c = 16.5416(10) Å |
| α = 90° |
α = 74.912(4)° |
| β = 99.051(4)° |
β = 88.675(5)° |
| γ = 90° |
γ = 80.110(5)° |
| Volume |
4064.7(7) Å3 |
778.79(9) Å3 |
| Z |
8 |
2 |
| Density (calculated) |
1.374 Mg/m3 |
1.456 Mg/m3 |
| Absorption coefficient |
0.101 mm-1 |
0.110 mm-1 |
| F(000) |
1760 |
356 |
| Crystal size |
0.280 x 0.160 x 0.060 mm3 |
0.320 x 0.120 x 0.060 mm3 |
| Theta range for data collection |
1.861 to 27.875°. |
5.017 to 29.575°. |
| Index ranges |
-15< = h< = 13, -23< = k< = 23, -25< = l< = 21 |
-5< = h< = 5, -15< = k< = 16, -22< = l< = 21 |
| Reflections collected |
30715 |
10474 |
| Independent reflections |
9438 [R(int) = 0.0794] |
4218 [R(int) = 0.0601] |
| Completeness to theta = 25.242° |
98.6% |
97.3% |
| Absorption correction |
Semi-empirical from equivalents |
Semi-empirical from equivalents |
| Max. and min. transmission |
0.7460 and 0.6507 |
0.7460 and 0.6647 |
| Refinement method |
Full-matrix least-squares on F2 |
Full-matrix least-squares on F2 |
| Data / restraints / parameters |
9438 / 3 / 577 |
4218 / 0 / 228 |
| Goodness-of-fit on F2 |
1.010 |
1.051 |
| Final R indices [I>2sigma(I)] |
R1 = 0.0715, wR2 = 0.1684 |
R1 = 0.0580, wR2 = 0.1404 |
| R indices (all data) |
R1 = 0.1296, wR2 = 0.1958 |
R1 = 0.1010, wR2 = 0.1627 |
| Largest diff. peak and hole |
0.318 and -0.266 e.Å-3 |
0.267 and -0.293 e.Å-3 |
