| Crystal data |
| Chemical formula |
C19H28N2O5S |
C17H24N2O5S |
|
M
r
|
396.49 |
368.44 |
| Crystal system, space group |
Triclinic, P\overline{1} |
Monoclinic, P21/n
|
| Temperature (K) |
295 |
295 |
|
a, b, c (Å) |
8.5368 (6), 9.6594 (6), 13.5173 (12) |
12.1013 (2), 12.3092 (2), 12.4348 (3) |
| α, β, γ (°) |
75.947 (6), 79.302 (6), 74.554 (5) |
90, 100.546 (2), 90 |
|
V (Å3) |
1033.47 (14) |
1820.97 (6) |
|
Z
|
2 |
4 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.19 |
0.21 |
| Crystal size (mm) |
0.79 × 0.18 × 0.05 |
0.77 × 0.18 × 0.11 |
| |
| Data collection |
| Diffractometer |
Oxford Diffraction Xcalibur, Gemini Ultra R |
Oxford Diffraction Xcalibur, Gemini Ultra R |
| Absorption correction |
Analytical [CrysAlis PRO (Rigaku OD, 2018 ▸), based on expressions derived by Clark & Reid (1995 ▸)] |
Analytical [CrysAlis PRO (Rigaku OD, 2018 ▸), based on expressions derived by Clark & Reid (1995 ▸)] |
|
T
min, T
max
|
0.923, 0.991 |
0.882, 0.980 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
13200, 6870, 4304 |
29518, 6284, 4779 |
|
R
int
|
0.026 |
0.026 |
| (sin θ/λ)max (Å−1) |
0.762 |
0.761 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.054, 0.158, 1.02 |
0.043, 0.126, 1.02 |
| No. of reflections |
6870 |
6284 |
| No. of parameters |
248 |
232 |
| H-atom treatment |
H-atom parameters constrained |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.34, −0.38 |
0.29, −0.29 |
