| Crystal data |
| Chemical formula |
C25H29BrClNO4
|
|
M
r
|
522.85 |
| Crystal system, space group |
Monoclinic, P21/n
|
| Temperature (K) |
100 |
|
a, b, c (Å) |
10.5373 (3), 17.1597 (3), 13.7278 (4) |
| β (°) |
107.908 (3) |
|
V (Å3) |
2361.96 (10) |
|
Z
|
4 |
| Radiation type |
Cu Kα |
| μ (mm−1) |
3.67 |
| Crystal size (mm) |
0.19 × 0.07 × 0.06 |
| |
| Data collection |
| Diffractometer |
Agilent SuperNova (Dual, Cu at zero, Atlas) |
| Absorption correction |
Multi-scan (CrysAlis PRO; Agilent, 2013 ▶) |
|
T
min, T
max
|
0.733, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
20233, 4922, 4128 |
|
R
int
|
0.076 |
| (sin θ/λ)max (Å−1) |
0.631 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.040, 0.108, 1.03 |
| No. of reflections |
4922 |
| No. of parameters |
299 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.67, −0.57 |
