Synthesis, Spectroscopic Characterization, Structural Studies, and In Vitro Antitumor Activities of Pyridine-3-carbaldehyde Thiosemicarbazone Derivatives

Table 1

Crystal and structure refinement data of 7 obtained as rod-like (left column) and plate-like crystals (right column).

Compound	7
Empirical formula	C7H7 IN4S
Formula weight	306.13
Temperature (K)	180
Wavelength (Å)	1.54186
Crystal system	Monoclinic
Space group	P21/c
a (Å)	8.8999(3)	9.6084(2)
b (Å)	4.5723(1)	7.9140(1)
c (Å)	24.7204(7)	14.0539(3)
α (°)	90	90
β (°)	94.444(2)	107.132(2)
γ (°)	90	90
Volume (Å^3)	1002.92(5)	1021.25(3)
Z	4	4
Density (calculated) (g/cm^3)	2.027	1.991
Absorption coefficient (mm^−1)	26.720	26.241
F (000)	584	584
Crystal size (mm^3)	0.05 × 0.06 × 0.15	0.070 × 0.075 × 0.080
θ range for data collection (°)	3.5 to 70.6	4.8 to 70.6
Index ranges	−10 ≤ h ≤ 10; −5 ≤ k ≤ 2; −29 ≤ l ≤ 29	−11 ≤ h ≤ 11,; −9 ≤ k ≤ 8,; −17 ≤ l ≤ 10
Reflections collected	10874	18535
Independent reflections	1906 [R (int) = 0.029]	1961 [R(int) = 0.029]
Completeness to θ = 70.6°	98.8%	99.6%
Data/restraints/parameters	1906/0/140	1961/0/147
Goodness-of-fit on F^2	1.178	1.078
Final R indices (I > 2σ(I))	R1 = 0.0252, wR2 = 0.0635	R1 = 0.0274, wR2 = 0.0771
R Indices (all data)	R1 = 0.0265, wR2 = 0.0639	R1 = 0.0293, wR2 = 0.0780
Extinction coefficient	0.00051(7)	0.0003(1)
Largest diff. Peak and hole, e.Å^−3	0.69 and −0.50	0.97 and −0.74