| Crystal data |
| Chemical formula |
C17H13BrN4O5
|
|
M
r
|
433.22 |
| Crystal system, space group |
Monoclinic, P21/c
|
| Temperature (K) |
293 |
|
a, b, c (Å) |
17.3468 (3), 10.40583 (19), 9.87841 (16) |
| β (°) |
99.4243 (16) |
|
V (Å3) |
1759.07 (5) |
|
Z
|
4 |
| Radiation type |
Cu Kα |
| μ (mm−1) |
3.54 |
| Crystal size (mm) |
0.6 × 0.4 × 0.2 |
| |
| Data collection |
| Diffractometer |
XtaLAB Synergy, Single source at home/near, HyPix3000 |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku OD, 2020 ▸) |
|
Tmin, Tmax
|
0.654, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
16655, 3401, 2758 |
|
R
int
|
0.044 |
| (sin θ/λ)max (Å−1) |
0.616 |
| |
| Refinement |
|
R[F2 > 2σ(F2)], wR(F2), S
|
0.035, 0.094, 1.06 |
| No. of reflections |
3401 |
| No. of parameters |
244 |
| H-atom treatment |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.27, −0.53 |
