Table 1 The crystal data, details on data collection and refinement of 4 and 6
From: Regioselectivity of the alkylation of S-substituted 1,2,4-triazoles with dihaloalkanes
Compound | 4 | 6 |
|---|---|---|
Formula | C35H28N8S2 | C35H28N8S2 |
D calc. /g cm−3 | 1.414 | 1.416 |
µ/mm−1 | 1.975 | 0.224 |
Formula weight | 624.77 | 624.77 |
Colour | Colourless | Colourless |
Shape | Plate | Rod |
Max size/mm | 0.31 | 0.35 |
Mid size/mm | 0.18 | 0.05 |
Min size/mm | 0.02 | 0.04 |
T/K | 123.0 | 123.0 |
Crystal system | Monoclinic | Monoclinic |
Space group | P21/c | C2/c |
a/Å | 14.8390 (2) | 32.9005 (5) |
b/Å | 11.33640 (10) | 8.04840 (12) |
c/Å | 17.8545 (2) | 11.51861 (19) |
α/° | 90 | 90 |
β/° | 102.2920 (10) | 106.0192 (17) |
γ/° | 90 | 90 |
V/Å3 | 2934.64 (6) | 2931.65 (8) |
Z | 4 | 4 |
Z’ | 1 | 0.5 |
Ɵ min /° | 4.652 | 2.576 |
Ɵ max /° | 73.662 | 26.241 |
Measured Refl. | 23347 | 10434 |
Independent Refl. | 5819 | 2927 |
Reflections used | 5274 | 2824 |
R int | 0.0245 | 0.0187 |
Parameters | 406 | 210 |
Restraints | 36 | 0 |
Largest peak | 0.871 | 0.285 |
Deepest hole | −0.460 | −0.194 |
GooF | 1.049 | 1.033 |
wR 2 (all data) | 0.1058 | 0.0852 |
wR 2 | 0.1015 | 0.0841 |
R 1 (all data) | 0.0428 | 0.0328 |
R 1 | 0.0388 | 0.0317 |
CCDC | 1,420,937 | 1,420,938 |