Journal of Chemistry / 2018 / Article / Tab 1

Research Article

Synthesis and Antifungal Activity of β-Hydroxysulfides of 1,3-Dioxepane Series

Table 1

Parameters of crystals of compounds 6, 7, and 9 and conditions of X-ray diffraction experiments.

Compound reference679

Temperature (K)293 (2)293 (2)293 (2)
Chemical formulaC13H16O6SC11H12O4SC11H14O3S
Formula mass300.32240.27226.28
Crystal systemTriclinicMonoclinicMonoclinic
A (Å)8.2534 (12)12.770 (5)17.337 (6)
b (Å)9.2870 (14)7.578 (3)4.8550 (16)
c (Å)10.2792 (15)11.525 (5)13.336 (4)
α (°)110.116 (2)9090
β (°)97.389 (2)100.639 (5)96.440 (3)
γ (°)105.359 (2)9090
Unit cell volume (Å3)692.09 (18)1096.1 (8)1115.4 (6)
Space groupP-1P21/cP21/c
No. of formula units per unit cell (Z)244
No. of reflections measured343669318394
No. of independent reflections188317642414
Final R1 values (I > 2σ(I))0.06640.03510.0546
Final wR (F2) values (I > 2σ(I))0.18070.09020.1462
Final R1 values (all data)0.07040.04260.0670
Final wR (F2) values (all data)0.18580.09490.1568
CCDC numbers151308515130861513087

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