| Crystal data |
| Chemical formula |
C22H20N2O4S |
C22H19ClN2O4S |
|
M
r
|
408.46 |
442.90 |
| Crystal system, space group |
Triclinic, P
|
Triclinic, P
|
| Temperature (K) |
293 |
293 |
|
a, b, c (Å) |
8.7196 (4), 10.7874 (5), 11.3488 (5) |
10.4678 (5), 10.9074 (5), 11.5652 (5) |
| α, β, γ (°) |
82.624 (2), 82.775 (2), 79.214 (2) |
85.973 (2), 65.612 (2), 62.089 (2) |
|
V (Å3) |
1034.27 (8) |
1050.26 (9) |
|
Z
|
2 |
2 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.19 |
0.31 |
| Crystal size (mm) |
0.35 × 0.30 × 0.30 |
0.35 × 0.30 × 0.30 |
| |
| Data collection |
| Diffractometer |
Bruker Kappa APEXII CCD |
Bruker AXS kappa APEX2 CCD |
| Absorption correction |
Multi-scan (SADABS; Sheldrick, 1996 ▸) |
Multi-scan (SADABS; Sheldrick, 1996 ▸) |
|
T
min, T
max
|
0.938, 0.946 |
0.931, 0.940 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
18982, 3745, 3389 |
16876, 3788, 3178 |
|
R
int
|
0.024 |
0.024 |
| (sin θ/λ)max (Å−1) |
0.600 |
0.600 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.032, 0.087, 1.05 |
0.036, 0.103, 1.11 |
| No. of reflections |
3745 |
3788 |
| No. of parameters |
268 |
276 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.25, −0.17 |
0.29, −0.27 |
