Thioxopyrimidine in Heterocyclic Synthesis I: Synthesis of Some Novel 6-(Heteroatom-substituted)-(thio)pyrimidine Derivatives

Table 3

Crystal data and structure refinement for compound 13.

Empirical formula	C20H15N3OS
Formula weight	345.41
Temperature	297(2) K
Wavelength	0.71073 Å
Crystal system	Monoclinic
Space group	P 21/n
Unit cell dimensions	a = 13.5314(9) Å
	α = 90°.
	b = 9.5316(6) Å
	𝛽 = 110.7820(10)°.
	c = 14.7941(10) Å
	γ = 90°
Volume	1783.9(2) Å^3
Z	4
Density (calculated)	1.286 Mg/m^3
Absorption coefficient	0.193 mm^−1
F(000)	720
Crystal size	0.67 × 0.63 × 0.46 mm^3
Theta range for data collection	2.60 to 26.01°.
Index ranges	−16≤ℎ≤16, −11≤𝑘≤11, −11≤𝑙≤18
Reflections collected	9753
Independent reflections	3499 [R(int) = 0.0305]
Completeness to theta = 26.01°	99.7%
Absorption correction	Empirical
Max. and min. transmission	0.9163 and 0.8813
Refinement method	Full-matrix least-squares on 𝐹^2
Data/restraints/parameters	3499/0/226
Goodness-of-fit on 𝐹^2	1.016
Final R indices [I > 2 sigma(I)]	𝑅1 = 0.0478,𝑤𝑅2= 0.1350
R indices (all data)	𝑅1 = 0.0587,𝑤𝑅2= 0.1474
Largest diff. peak and hole	0.322 and −0.391 e·Å^−3