| Crystal data |
| Chemical formula |
C17H12BrN3O2
|
|
M
r
|
370.21 |
| Crystal system, space group |
Orthorhombic, P
n
a21
|
| Temperature (K) |
200 |
|
a, b, c (Å) |
6.7150 (13), 13.504 (3), 16.757 (3) |
|
V (Å3) |
1519.5 (5) |
|
Z
|
4 |
| Radiation type |
Mo Kα |
| μ (mm−1) |
2.72 |
| Crystal size (mm) |
0.3 × 0.3 × 0.2 |
| |
| Data collection |
| Diffractometer |
Enraf–Nonius CAD-4 |
| Absorption correction |
ψ scan (North et al., 1968 ▸) |
|
T
min, T
max
|
0.522, 0.578 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
1429, 1429, 1279 |
|
R
int
|
0.049 |
| (sin θ/λ)max (Å−1) |
0.601 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.027, 0.069, 1.16 |
| No. of reflections |
1429 |
| No. of parameters |
209 |
| No. of restraints |
1 |
| H-atom treatment |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.34, −0.27 |
| Absolute structure |
No quotients, so Flack parameter determined by classical intensity fit |
| Absolute structure parameter |
0.000 (12) |
