| Crystal data |
| Chemical formula |
C27H26N2O2S2
|
|
M
r
|
474.62 |
| Crystal system, space group |
Triclinic, P
|
| Temperature (K) |
100 |
|
a, b, c (Å) |
10.2010 (1), 20.0260 (3), 25.2349 (4) |
| α, β, γ (°) |
70.535 (1), 86.852 (1), 82.147 (1) |
|
V (Å3) |
4814.65 (12) |
|
Z
|
8 |
| Radiation type |
Cu Kα |
| μ (mm−1) |
2.22 |
| Crystal size (mm) |
0.14 × 0.08 × 0.05 |
| |
| Data collection |
| Diffractometer |
XtaLAB Synergy, Dualflex, AtlasS2 |
| Absorption correction |
Gaussian (CrysAlis PRO; Rigaku OD, 2018 ▸) |
|
T
min, T
max
|
0.681, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
114750, 17182, 14177 |
|
R
int
|
0.046 |
| (sin θ/λ)max (Å−1) |
0.597 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.048, 0.130, 1.03 |
| No. of reflections |
17182 |
| No. of parameters |
1449 |
| No. of restraints |
80 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
1.16, −0.62 |
