Table 2 The crystal data, details on data collection and refinement of 8 and 10
From: Regioselectivity of the alkylation of S-substituted 1,2,4-triazoles with dihaloalkanes
Compound | 8 | 10 |
|---|---|---|
Formula | C20H19N4SBr | C20H18N4S |
D calc. /g cm−3 | 1.510 | 1.406 |
µ/mm−1 | 4.100 | 1.826 |
Formula weight | 427.36 | 346.44 |
Colour | Translucent colourless | Colourless |
Shape | Rod | Stick |
Max size/mm | 0.52 | 0.51 |
Mid size/mm | 0.10 | 0.14 |
Min size/mm | 0.04 | 0.07 |
T/K | 123 | 123.0 |
Crystal system | Monoclinic | Triclinic |
Space group | P21/c | P-1 |
a/Å | 9.13384 (13) | 9.0486 (4) |
b/Å | 21.7680 (3) | 9.1081 (5) |
c/Å | 9.47711 (13) | 11.7993 (6) |
α/° | 90 | 68.513 (5) |
β/° | 93.8246 (13) | 80.348 (4) |
γ/° | 90 | 64.771 (5) |
V/Å3 | 1880.09 (5) | 818.47 (8) |
Z | 4 | 2 |
Z’ | 1 | 1 |
Ɵ min /° | 4.062 | 4.027 |
Ɵ max /° | 71.438 | 73.118 |
Measured Refl. | 6987 | 5423 |
Independent Refl. | 3533 | 3154 |
Reflections used | 3024 | 2966 |
R int | 0.0220 | 0.0149 |
Parameters | 238 | 226 |
Restraints | 0 | 0 |
Largest peak | 0.350 | 0.278 |
Deepest hole | −0.464 | −0.279 |
GooF | 1.072 | 1.046 |
wR 2 (all data) | 0.0802 | 0.0840 |
wR 2 | 0.0776 | 0.0822 |
R 1 (all data) | 0.0356 | 0.0340 |
R 1 | 0.0293 | 0.0320 |
CCDC | 1420939 | 1420940 |