| Crystal data |
| Chemical formula |
C21H16N2O5
|
C21H17NO5
|
|
M
r
|
376.36 |
363.36 |
| Crystal system, space group |
Monoclinic, C
c
|
Monoclinic, P21/c
|
| Temperature (K) |
100 |
100 |
|
a, b, c (Å) |
16.4968 (10), 14.8697 (9), 16.1836 (9) |
8.2862 (4), 23.5895 (11), 8.6219 (4) |
| β (°) |
114.879 (3) |
97.728 (2) |
|
V (Å3) |
3601.5 (4) |
1669.99 (14) |
|
Z
|
8 |
4 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.10 |
0.10 |
| Crystal size (mm) |
0.29 × 0.24 × 0.22 |
0.28 × 0.20 × 0.19 |
| |
| Data collection |
| Diffractometer |
Bruker SMART Breeze CCD |
Bruker SMART Breeze CCD |
| Absorption correction |
– |
Numerical (SADABS; Krause et al., 2015 ▸) |
|
T
min, T
max
|
– |
0.945, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
45790, 7615, 5596 |
44252, 4112, 3252 |
|
R
int
|
0.054 |
0.051 |
| (sin θ/λ)max (Å−1) |
0.633 |
0.668 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.059, 0.158, 1.02 |
0.051, 0.114, 1.13 |
| No. of reflections |
7615 |
4112 |
| No. of parameters |
546 |
250 |
| No. of restraints |
2 |
0 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.55, −0.19 |
0.37, −0.21 |
| Absolute structure |
Flack x determined using 2257 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
– |
| Absolute structure parameter |
0.5 (4) |
– |
