| Crystal data |
| Chemical formula |
C15H13Cl2N3O3S |
C15H13Cl2N3O3S |
C15H13Cl2N3O3S |
|
M
r
|
386.24 |
386.24 |
386.24 |
| Crystal system, space group |
Triclinic, P\overline{1} |
Triclinic, P\overline{1} |
Triclinic, P\overline{1} |
| Temperature (K) |
293 |
293 |
293 |
|
a, b, c (Å) |
7.7426 (7), 10.429 (1), 10.934 (1) |
9.491 (1), 9.976 (1), 10.446 (1) |
6.7234 (9), 10.281 (1), 13.611 (2) |
| α, β, γ (°) |
85.51 (1), 76.92 (1), 81.04 (1) |
67.22 (1), 66.80 (1), 86.32 (1) |
74.98 (1), 87.11 (1), 75.34 (1) |
|
V (Å3) |
848.64 (14) |
833.59 (17) |
879.0 (2) |
|
Z
|
2 |
2 |
2 |
| Radiation type |
Mo Kα |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.52 |
0.53 |
0.51 |
| Crystal size (mm) |
0.48 × 0.36 × 0.10 |
0.36 × 0.14 × 0.08 |
0.46 × 0.42 × 0.20 |
| |
| Data collection |
| Diffractometer |
Oxford Diffraction Xcalibur with Sapphire CCD |
Oxford Diffraction Xcalibur with Sapphire CCD |
Oxford Diffraction Xcalibur with Sapphire CCD |
| Absorption correction |
Multi-scan (CrysAlis RED; Oxford Diffraction, 2009 ▸) |
Multi-scan (CrysAlis RED, Oxford Diffraction, 2009 ▸) |
Multi-scan (CrysAlis RED, Oxford Diffraction, 2009 ▸) |
|
T
min, T
max
|
0.787, 0.949 |
0.831, 0.959 |
0.801, 0.906 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
5699, 3417, 2359 |
5759, 3354, 2688 |
5737, 3598, 2600 |
|
R
int
|
0.018 |
0.018 |
0.019 |
| (sin θ/λ)max (Å−1) |
0.625 |
0.625 |
0.625 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.046, 0.102, 1.04 |
0.054, 0.108, 1.22 |
0.048, 0.120, 1.04 |
| No. of reflections |
3417 |
3354 |
3598 |
| No. of parameters |
223 |
223 |
223 |
| No. of restraints |
2 |
2 |
2 |
| 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 |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.24, −0.29 |
0.27, −0.39 |
0.33, −0.30 |
