| Crystal data |
| Chemical formula |
C19H12Br2N2O2
|
C18H11Br2N3O2
|
|
M
r
|
460.13 |
461.12 |
| Crystal system, space group |
Monoclinic, P21/c
|
Monoclinic, P21/a
|
| Temperature (K) |
294 |
294 |
|
a, b, c (Å) |
5.5439 (1), 16.3366 (4), 19.3701 (4) |
11.1712 (4), 11.0590 (3), 14.4181 (5) |
| β (°) |
91.459 (2) |
102.756 (4) |
|
V (Å3) |
1753.75 (6) |
1737.28 (10) |
|
Z
|
4 |
4 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
4.64 |
4.68 |
| Crystal size (mm) |
0.43 × 0.35 × 0.18 |
0.22 × 0.20 × 0.05 |
| |
| Data collection |
| Diffractometer |
Rigaku Xcalibur, Sapphire3, Gemini Ultra |
Rigaku Xcalibur, Sapphire3, Gemini Ultra |
| Absorption correction |
Analytical (ABSFAC; Clark & Reid, 1998 ▸) |
Analytical (ABSFAC; Clark & Reid, 1998 ▸) |
|
T
min, T
max
|
0.228, 0.493 |
0.425, 0.801 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
16613, 4665, 3025 |
13616, 3865, 2219 |
|
R
int
|
0.037 |
0.047 |
| (sin θ/λ)max (Å−1) |
0.694 |
0.657 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.042, 0.085, 1.01 |
0.052, 0.109, 1.02 |
| No. of reflections |
4665 |
3865 |
| No. of parameters |
226 |
226 |
| H-atom treatment |
H-atom parameters constrained |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.60, −0.42 |
0.89, −0.67 |
