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Table 1 The crystal and experimental data of thiazolidinone 6

From: A novel synthesis, X-ray analysis and computational studies of (Z)-ethyl 2-((Z)-5-((dimethylamino)methylene)- 4-oxo-3-phenylthiazolidin-2-ylidene)acetate as a potential anticancer agent

Parameters 
Empirical formulaC16H18N2O3S
Formula weight318.38
Temperature100 °K
Wave length0.71073 Å
Crystal systemTriclinic,
space groupP-1
Unit cell dimensionsa = 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)°
Volume761.73 (14) Å3
Z2
Calculated density1.388 Mg m−3
Absorption coefficient0.23 mm−1
F(000)336
Crystal size0.47 × 0.26 × 0.14 mm
Theta range for data collection1.4° to 30.7°
Limiting indices− 8 ≤h ≤ 8, − 11 ≤k ≤ 13, − 21 ≤l ≤ 21
Reflections collected/unique16,661/4622 [R(int) = 0.045]
Completeness to theta30.7°–98.1%
Absorption correctionSemi-empirical from equivalents
Max. and min. transmission0.7318 and 0.7106
Refinement methodFull-matrix least-squares on F-2
Data/restraints/parameters4622/0/203
Goodness-of-fit on F-21.04
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 hole0.45 and − 0.32 e.Å−3