| Crystal data |
| Chemical formula |
C26H26N2S |
C24H26N2O2S |
C22H20F2N2S |
C22H20Cl2N2S |
|
M
r
|
398.55 |
406.53 |
382.46 |
415.36 |
| Crystal system, space group |
Triclinic, P1 |
Monoclinic, C2 |
Orthorhombic, P21212 |
Orthorhombic, P21212 |
| Temperature (K) |
298 |
298 |
298 |
298 |
|
a, b, c (Å) |
5.9093 (4), 7.6258 (5), 12.6570 (8) |
25.3917 (13), 5.9488 (3), 7.5623 (4) |
21.1153 (16), 7.7846 (6), 6.1343 (5) |
21.893 (2), 7.9212 (6), 6.2315 (4) |
| α, β, γ (°) |
87.802 (5), 78.329 (5), 87.427 (5) |
90, 97.174 (4), 90 |
90, 90, 90 |
90, 90, 90 |
|
V (Å3) |
557.76 (6) |
1133.34 (10) |
1008.32 (14) |
1080.66 (15) |
|
Z
|
1 |
2 |
2 |
2 |
| Radiation type |
Mo Kα |
Mo Kα |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.16 |
0.16 |
0.19 |
0.41 |
| Crystal size (mm) |
0.34 × 0.12 × 0.06 |
0.45 × 0.33 × 0.12 |
0.89 × 0.47 × 0.33 |
0.52 × 0.40 × 0.07 |
| |
| Data collection |
| Diffractometer |
Agilent Xcalibur (Atlas, Gemini) |
Agilent Xcalibur (Atlas, Gemini) |
Agilent Xcalibur (Atlas, Gemini) |
Agilent Xcalibur (Atlas, Gemini) |
| Absorption correction |
Analytical CrysAlis PRO, (Agilent, 2013 ▸) |
Analytical (CrysAlis PRO; Agilent, 2013 ▸) |
Analytical CrysAlis PRO, (Agilent, 2013 ▸) |
Multi-scan CrysAlis PRO, (Agilent, 2013 ▸) |
|
T
min, T
max
|
0.969, 0.992 |
0.973, 0.993 |
0.904, 0.958 |
0.692, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
6689, 4036, 2958 |
6341, 2221, 1892 |
12336, 2067, 1591 |
14195, 2743, 1534 |
|
R
int
|
0.040 |
0.027 |
0.058 |
0.058 |
| (sin θ/λ)max (Å−1) |
0.618 |
0.618 |
0.625 |
0.692 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.058, 0.127, 1.02 |
0.036, 0.085, 1.02 |
0.044, 0.092, 1.06 |
0.052, 0.117, 1.01 |
| No. of reflections |
4036 |
2221 |
2067 |
2743 |
| No. of parameters |
262 |
134 |
124 |
124 |
| No. of restraints |
3 |
1 |
0 |
0 |
| H-atom treatment |
H-atom parameters constrained |
H-atom parameters constrained |
H-atom parameters constrained |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.31, −0.19 |
0.11, −0.17 |
0.15, −0.25 |
0.13, −0.17 |
| Absolute structure |
Flack x determined using 962 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
Flack x determined using 708 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
Flack x determined using 518 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
Flack x determined using 465 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
| Absolute structure parameter |
−0.12 (7) |
−0.02 (4) |
0.07 (6) |
0.10 (6) |
