| Crystal data |
| Chemical formula |
C32H29BrN2O10S3
|
|
M
r
|
777.66 |
| Crystal system, space group |
Monoclinic, P21
|
| Temperature (K) |
100 |
|
a, b, c (Å) |
16.99261 (18), 6.02635 (7), 17.4076 (2) |
| β (°) |
107.8307 (12) |
|
V (Å3) |
1696.97 (3) |
|
Z
|
2 |
| Radiation type |
Cu Kα |
| μ (mm−1) |
3.89 |
| Crystal size (mm) |
0.15 × 0.06 × 0.02 |
| |
| Data collection |
| Diffractometer |
XtaLAB Synergy |
| Absorption correction |
Multi-scan (CrysAlis PRO; Rigaku OD, 2021 ▸) |
|
T
min, T
max
|
0.781, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
107906, 7129, 7052 |
|
R
int
|
0.032 |
| (sin θ/λ)max (Å−1) |
0.634 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.023, 0.062, 1.04 |
| No. of reflections |
7129 |
| No. of parameters |
445 |
| No. of restraints |
2 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.37, −0.72 |
| Absolute structure |
Flack x determined using 3095 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
| Absolute structure parameter |
−0.019 (7) |
