Table 1.

Crystallographic data and structure refinement summary for S-CA.

Phase	Compound
Molecular formula	C15 H14 O6 S
Formula weight	322.32
T/K	296(2) K
Wavelength/nm	0.71073
Crystal system	Triclinic
Space group	P-1
a/Å	8.5023(2)
b/Å	9.1314(2)
c/Å	10.6477(2)
α (°)	71.512(2)
β (°)	83.356(2)
γ (°)	72.179(2)
V (Å3)	746.22(3)
Z	2
F(000)	336
Dcalc (mg/m3)	1.434
Absorption coefficient (mm−1)	0.243
θ range/(°)	2.02–27.59
Limiting indices	−10 ≤ h ≤ 11, −11 ≤ k ≤ 11, −13 ≤ l ≤ 13
Reflections collected/unique	7340/3419 [R(int) = 0.0197]
Completeness to theta	99.0%
Data/restraints/parameters	3419/0/199
Refinement method	Full-matrix least-squares on F2
Final R indices[I > 2σ(I)]	R1 = 0.0513, wR2 = 0.1377
R indices (all data)	R1 = 0.0822, wR2 = 0.1586
Goodness-of-fit on F2	1.055
Largest diff. peak and hole/(e·Å ×10−3)	0.656 and −0.215
CCDC	1052338