Table 1 The crystal and experimental data of thiazolidinone 6

Empirical formula

C₁₆H₁₈N₂O₃S

Formula weight

318.38

Temperature

100 °K

Wave length

0.71073 Å

Crystal system

Triclinic,

space group

P-1

Unit cell dimensions

a = 5.6502 (6) Å

b = 9.1968 (9) Å

c = 14.9469 (16) Å

α = 98.992 (5)°

β = 91.848 (7)°

γ = 96.184 (5)°

Volume

761.73 (14) Å³

Z

2

Calculated density

1.388 Mg m⁻³

Absorption coefficient

0.23 mm⁻¹

F(000)

336

Crystal size

0.47 × 0.26 × 0.14 mm

Theta range for data collection

1.4° to 30.7°

Limiting indices

− 8 ≤h ≤ 8, − 11 ≤k ≤ 13, − 21 ≤l ≤ 21

Reflections collected/unique

16,661/4622 [R(int) = 0.045]

Completeness to theta

30.7°–98.1%

Absorption correction

Semi-empirical from equivalents

Max. and min. transmission

0.7318 and 0.7106

Refinement method

Full-matrix least-squares on F-2

Data/restraints/parameters

4622/0/203

Goodness-of-fit on F-2

1.04

Final R indices [I > 2sigma(I)]

R1 = 0.0344, wR2 = 0.088

R indices (all data)

R1 = 0.0446, wR2 = 0.092

Largest diff. peak and hole

0.45 and − 0.32 e.Å⁻³