| Crystal data |
| Chemical formula |
C26H29Cl2NO6S |
C28H35NO6S |
|
M
r
|
554.46 |
513.63 |
| Crystal system, space group |
Monoclinic, P21/n
|
Monoclinic, P21/n
|
| Temperature (K) |
293 |
293 |
|
a, b, c (Å) |
11.6596 (4), 14.5734 (4), 15.7000 (5) |
11.8641 (5), 14.4765 (6), 15.8654 (7) |
| β (°) |
104.635 (2) |
104.960 (2) |
|
V (Å3) |
2581.19 (14) |
2632.5 (2) |
|
Z
|
4 |
4 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.38 |
0.17 |
| Crystal size (mm) |
0.30 × 0.22 × 0.20 |
0.26 × 0.22 × 0.20 |
| |
| Data collection |
| Diffractometer |
Bruker SMART APEXII CCD |
Bruker SMART APEXII CCD |
| Absorption correction |
Multi-scan (SADABS; Bruker, 2009 ▸) |
Multi-scan (SADABS; Bruker, 2009 ▸) |
|
T
min, T
max
|
0.858, 1.000 |
0.863, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
36335, 8631, 5838 |
34960, 7985, 5294 |
|
R
int
|
0.027 |
0.032 |
| (sin θ/λ)max (Å−1) |
0.737 |
0.713 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.047, 0.143, 1.03 |
0.051, 0.163, 1.03 |
| No. of reflections |
8631 |
7985 |
| No. of parameters |
325 |
325 |
| H-atom treatment |
H-atom parameters constrained |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.37, −0.25 |
0.36, −0.22 |
