Table 2. Experimental details.
Crystal data | |
Chemical formula | C17H14N2O5 |
M r | 326.30 |
Crystal system, space group | Monoclinic, P21/n |
Temperature (K) | 295 |
a, b, c (Å) | 8.3736 (4), 11.7694 (5), 15.5623 (8) |
β (°) | 93.251 (1) |
V (Å3) | 1531.23 (13) |
Z | 4 |
Radiation type | Mo Kα |
μ (mm−1) | 0.11 |
Crystal size (mm) | 0.66 × 0.27 × 0.08 |
Data collection | |
Diffractometer | Bruker D8 Venture diffractometer with a Photon 100 CMOS detector |
Absorption correction | Multi-scan (SADABS; Bruker, 2016 ▸) |
T min, T max | 0.930, 1.000 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 20516, 3142, 2298 |
R int | 0.032 |
(sin θ/λ)max (Å−1) | 0.626 |
Refinement | |
R[F 2 > 2σ(F 2)], wR(F 2), S | 0.047, 0.127, 1.03 |
No. of reflections | 3142 |
No. of parameters | 219 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.20, −0.21 |