| Empirical formula |
C16H13N3O |
C24H22N4O |
μ mm−1
|
0.088 |
0.082 |
| Formula mass (g mol−1) |
263.29 |
382.45 |
F(000) |
552.0 |
404.0 |
| Collection T (K) |
296.19 |
295.2 |
Crystal size (mm−3) |
0.273 × 0.166 × 0.145 |
0.718 × 0.67 × 0.504 |
| Crystal system |
Monoclinic |
Triclinic |
2Θ range for data collection (°) |
5.874–52.818 |
7.188–61.29 |
| Space group |
P21/n
|
P1̄ |
Index ranges (hkl) |
−10/10, −6/6, −34/34 |
−11/11, −14/14, −19/18 |
|
a (Å) |
8.7898(16) |
8.0100(9) |
Reflections collected |
10 284 |
27 838 |
|
b (Å) |
5.2594(9) |
9.8032(11) |
Independent reflections |
2623 [Rint = 0.0830, Rsigma = 0.0737] |
5989 [Rint = 0.0406, Rsigma = 0.0293] |
|
c (Å) |
27.871(5) |
13.6657(15) |
Comp. qmax (%) |
99.7 |
99.1 |
|
α (°) |
90 |
71.974(2) |
Max/min transmission |
0.735, 0.677 |
0.746, 0.683 |
|
β (°) |
95.483(5) |
74.329(3) |
Data/restraints/parameters |
2623/0/199 |
5989/0/282 |
|
γ (°) |
90 |
89.987(3) |
Goodness-of-fit on F2
|
1.032 |
1.060 |
|
V (Å3) |
1282.6(4) |
978.40(19) |
Final R indexes [I ≥ 2σ (I)] |
R
1 = 0.0523, wR2 = 0.1289 |
R
1 = 0.0595, wR2 = 0.1349 |
|
Z
|
4 |
2 |
Final R indexes [all data] |
R
1 = 0.0767, wR2 = 0.1425 |
R
1 = 0.1031, wR2 = 0.1733 |
| ρcalcd (g cm−3) |
1.364 |
1.298 |
Largest diff. peak/hole/e Å−3
|
0.23/−0.15 |
0.30/−0.24 |
