| Crystal data |
| Chemical formula |
C17H14BrNO2
|
C17H15NO3
|
|
M
r
|
344.21 |
281.31 |
| Crystal system, space group |
Monoclinic, P21/c
|
Triclinic, P
|
| Temperature (K) |
173 |
173 |
|
a, b, c (Å) |
8.885 (8), 14.253 (13), 11.583 (11) |
8.079 (8), 12.296 (12), 14.009 (13) |
| α, β, γ (°) |
90, 92.760 (9), 90 |
88.85 (3), 76.969 (16), 89.43 (3) |
|
V (Å3) |
1465 (3) |
1356 (3) |
|
Z
|
4 |
4 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
2.82 |
0.10 |
| Crystal size (mm) |
0.45 × 0.30 × 0.10 |
0.50 × 0.20 × 0.20 |
| |
| Data collection |
| Diffractometer |
Rigaku XtaLAB mini |
Rigaku XtaLAB mini |
| Absorption correction |
Multi-scan (REQAB; Rigaku, 1998 ▸) |
Multi-scan (REQAB; Rigaku, 1998 ▸) |
|
T
min, T
max
|
0.587, 0.754 |
0.808, 0.981 |
| No. of measured, independent and observed [F
2 > 2.0σ(F
2)] reflections |
15395, 3363, 2583 |
14459, 6203, 3987 |
|
R
int
|
0.056 |
0.049 |
| (sin θ/λ)max (Å−1) |
0.650 |
0.649 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.041, 0.088, 0.99 |
0.058, 0.157, 1.03 |
| No. of reflections |
3363 |
6203 |
| No. of parameters |
190 |
387 |
| H-atom treatment |
H-atom parameters constrained |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.26, −0.46 |
0.21, −0.23 |
