| Crystal data |
| Chemical formula |
C18H21N3O2S |
C19H23N3O2S |
C18H20ClN3O2S |
|
M
r
|
343.44 |
357.46 |
377.88 |
| Crystal system, space group |
Monoclinic, P21/c
|
Monoclinic, P21/c
|
Monoclinic, C2/c
|
| Temperature (K) |
293 |
293 |
293 |
|
a, b, c (Å) |
19.221 (2), 5.4270 (7), 17.143 (2) |
18.442 (2), 5.3250 (4), 19.412 (2) |
33.052 (6), 5.258 (1), 43.026 (8) |
| β (°) |
105.45 (2) |
101.74 (1) |
94.05 (2) |
|
V (Å3) |
1723.6 (4) |
1866.5 (3) |
7459 (2) |
|
Z
|
4 |
4 |
16 |
| Radiation type |
Mo Kα |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.20 |
0.19 |
0.33 |
| Crystal size (mm) |
0.44 × 0.32 × 0.28 |
0.48 × 0.24 × 0.10 |
0.50 × 0.26 × 0.14 |
| |
| Data collection |
| Diffractometer |
Oxford Diffraction Xcalibur diffractometer with Sapphire CCD |
Oxford Diffraction Xcalibur diffractometer with Sapphire CCD |
Oxford Diffraction Xcalibur diffractometer 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
|
0.916, 0.945 |
0.914, 0.981 |
0.851, 0.955 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
6052, 3164, 2475 |
6735, 3422, 2166 |
14002, 6833, 2999 |
|
R
int
|
0.019 |
0.026 |
0.042 |
| (sin θ/λ)max (Å−1) |
0.602 |
0.602 |
0.602 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.043, 0.108, 1.06 |
0.051, 0.137, 1.02 |
0.075, 0.172, 1.01 |
| No. of reflections |
3164 |
3422 |
6833 |
| No. of parameters |
220 |
230 |
457 |
| No. of restraints |
0 |
0 |
31 |
| 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, −0.31 |
0.21, −0.22 |
0.27, −0.30 |
